vanillin-CAS-121-33-5-—-Safety-Data-Sheet CAS_NUMBER 121-33-5 (zh_CN)

vanillin (CAS 121-33-5) — Safety Data Sheet

Safety data sheet documentation for vanillin (CAS 121-33-5), compiled to REACH Annex II. Vanillin has no harmonised entry in CLP Annex VI; the sheet states its classification basis (aggregated ECHA C&L notifications). Two options: a working draft sent by e-mail immediately, or a signed card issued within 72 hours of complete input. The item supplied is a document — MolGod.org does not sell, supply or ship chemical substances.

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REACH 2020/878
v2 · 10.09.2026
Download Safety Data Sheet (PDF)CAS 121-33-5 · PDF · 152 KBWorking draft — not yet reviewed and approved.

Section 9 — physicochemical properties: 10 of 22 established.

We show what is established and name what is not. Classification and identity are complete on every card; section 9 is where public data is thin.

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Documentation available for this substance: safety data sheet · CLP label · certificate of analysis on request · specification. Languages: the official language of your destination market, produced per card.

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What this is not

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Where the available evidence does not support a value, the sheet states that the value is not established rather than estimating one. A field with no recorded source is marked as such.

What is in the buyer pack

Everything your compliance officer will ask for, in one file.

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  • The safety data sheet at your entitlement level — sixteen sections in the order set by REACH Annex II, for this substance, in the language you select.
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  • sources.txt — every citation with the date it was read.
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SKU: SDS-121-33-5 Category:

These switch the language of this page. Single substances. Mixtures on enquiry. One document, one language — additional languages are priced separately. Every version, including the Chinese one, is written to EU law — (EC) No 1907/2006 (REACH) Annex II and (EU) 2020/878 — and translated from it. The Chinese version is a reference translation, not a legally valid document for the Chinese market: an SDS for China must be compiled separately to GB/T 16483 and GB/T 17519.

🧬 3D分子可视化器
正在加载分子...
3D模型Vanillin，CAS 121-33-5，分子式C8H8O3, 摩尔质量 152.15 g/mol

数据转录自法规登记册和专业文献，并注明来源与版本。不能替代供应商的安全数据表。未记录来源的字段已作相应标注。

📊 物理化学数据 — CAS 121-33-5
📊 物理化学性质

快速参考

化学式： C8H8O3
分子量： 152.15 g/mol
CAS号： 121-33-5
🔬 高级属性

化学标识符

SMILES: COC1=C(C=CC(=C1)C=O)O

最后更新： 2026-10-07

化学概述: Vanillin
分子式C8H8O3[1]
分子量152.15 g/mol[1]
熔点82 °C[1][2]
沸点285 °C[1][3]
密度1.06 g/cm³[1]
LogP（亲脂性）1.2[1]
IUPAC名称4-hydroxy-3-methoxybenzaldehyde[1]
SMILESCOC1=C(C=CC(=C1)C=O)O[1]
InChIKeyMWOOGOJBHIARFG-UHFFFAOYSA-N[1]

同义词: vanillin · 4-Hydroxy-3-methoxybenzaldehyde · 121-33-5 · Vanillic aldehyde · Vanillaldehyde

数据来源： PubChem (NLM/NIH)
最后更新： 2026-09-02

📚 科学参考文献（芝加哥作者-日期格式） (3 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: 分子式 · 分子量 · 熔点 · 沸点 · 密度 · LogP（亲脂性） · IUPAC名称 · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. ↗ applies to: 熔点
  3. NLM. Hazardous Substances Data Bank (HSDB). National Library of Medicine. ↗ applies to: 沸点

科学研究

[1]PubMed2025
Divanillin Cross-Linked Recyclable Cellulose Networks.
Zhang M, Subramaniyan S, Hakkarainen M. (2025). "Divanillin Cross-Linked Recyclable Cellulose Networks.". Macromolecular rapid communications. https://doi.org/10.1002/marc.202401094
查看完整研究 ↗
[2]PubMed2025
Milnacipran and Vanillin Alleviate Fibromyalgia-Associated Depression in Reserpine-Induced Rat Model: Role of Wnt/β-Catenin Signaling.
Kamaly NA, Kamel AS, Sadik NA et al.. (2025). "Milnacipran and Vanillin Alleviate Fibromyalgia-Associated Depression in Reserpine-Induced Rat Model: Role of Wnt/β-Catenin Signaling.". Molecular neurob
查看完整研究 ↗
[3]PubMed2025
Vanillin alleviates oxidative stress-mediated neuronal pyroptosis induced in rats by isoproterenol via SIRT1/NOX4/ROS/TXNIP/NLRP3 signaling pathway.
Abdelghafour AM, Mahrous M, Zaher ME. (2025). "Vanillin alleviates oxidative stress-mediated neuronal pyroptosis induced in rats by isoproterenol via SIRT1/NOX4/ROS/TXNIP/NLRP3 signaling pathway.". Fo
查看完整研究 ↗
[4]PubMed2024
Genetic Engineering Approaches for the Microbial Production of Vanillin.
Santos LDF, Lautru S, Pernodet JL. (2024). "Genetic Engineering Approaches for the Microbial Production of Vanillin.". Biomolecules. https://doi.org/10.3390/biom14111413
查看完整研究 ↗
[5]PubMed2024
Paulina S. Gennermann 2023: Eine Geschichte mit Geschmack. Die Natur synthetischer Aromastoffe im 20. Jahrhundert am Beispiel Vanillin und Lisa…
Stoff H. (2024). "Paulina S. Gennermann 2023: Eine Geschichte mit Geschmack. Die Natur synthetischer Aromastoffe im 20. Jahrhundert am Beispiel Vanillin und Lisa Haushofer 2022: Wonder Foods: The Scie
查看完整研究 ↗
[6]PubMed2023
Strategies for improving the production of bio-based vanillin.
Liu Y, Sun L, Huo YX et al.. (2023). "Strategies for improving the production of bio-based vanillin.". Microbial cell factories. https://doi.org/10.1186/s12934-023-02144-9
查看完整研究 ↗
[7]PubMed2022
Biosynthesis of vanillin by different microorganisms: a review.
Ma Q, Liu L, Zhao S et al.. (2022). "Biosynthesis of vanillin by different microorganisms: a review.". World journal of microbiology & biotechnology. https://doi.org/10.1007/s11274-022-03228-1
查看完整研究 ↗
[8]PubMed2021
Therapeutic role of vanillin receptors in cancer.
Rakoczy K, Szlasa W, Saczko J et al.. (2021). "Therapeutic role of vanillin receptors in cancer.". Advances in clinical and experimental medicine : official organ Wroclaw Medical University. https://d
查看完整研究 ↗
📚 科学参考文献（芝加哥作者-日期格式） 9 refs · 1 baz

MOLECULE 按CAS号参考文献（实时来自13+数据库）

来源： db:pubmed (9)

  1. db:pubmed Zhang M, Subramaniyan S, Hakkarainen M. (2025). "Divanillin Cross-Linked Recyclable Cellulose Networks.". Macromolecular rapid communications. https://doi.org/10.1002/marc.202401094 →
  2. db:pubmed Kamaly NA, Kamel AS, Sadik NA et al.. (2025). "Milnacipran and Vanillin Alleviate Fibromyalgia-Associated Depression in Reserpine-Induced Rat Model: Role of Wnt/β-Catenin Signaling.". Molecular neurobiology. https://doi.org/10.1007/s12035-025-04723-w →
  3. db:pubmed Abdelghafour AM, Mahrous M, Zaher ME. (2025). "Vanillin alleviates oxidative stress-mediated neuronal pyroptosis induced in rats by isoproterenol via SIRT1/NOX4/ROS/TXNIP/NLRP3 signaling pathway.". Food & function. https://doi.org/10.1039/d4fo06458e →
  4. db:pubmed Santos LDF, Lautru S, Pernodet JL. (2024). "Genetic Engineering Approaches for the Microbial Production of Vanillin.". Biomolecules. https://doi.org/10.3390/biom14111413 →
  5. db:pubmed Stoff H. (2024). "Paulina S. Gennermann 2023: Eine Geschichte mit Geschmack. Die Natur synthetischer Aromastoffe im 20. Jahrhundert am Beispiel Vanillin und Lisa Haushofer 2022: Wonder Foods: The Science and Commerce of Nutrition.". NTM. https://doi.org/10.1007/s00048-024-00384-3 →
  6. db:pubmed Liu Y, Sun L, Huo YX et al.. (2023). "Strategies for improving the production of bio-based vanillin.". Microbial cell factories. https://doi.org/10.1186/s12934-023-02144-9 →
  7. db:pubmed Ma Q, Liu L, Zhao S et al.. (2022). "Biosynthesis of vanillin by different microorganisms: a review.". World journal of microbiology & biotechnology. https://doi.org/10.1007/s11274-022-03228-1 →
  8. db:pubmed Rakoczy K, Szlasa W, Saczko J et al.. (2021). "Therapeutic role of vanillin receptors in cancer.". Advances in clinical and experimental medicine : official organ Wroclaw Medical University. https://doi.org/10.17219/acem/139398 →
  9. db:pubmed Kojder PL, Erickson CL. (2021). "Airborne Allergic Contact Dermatitis to Vanillin.". Dermatitis : contact, atopic, occupational, drug. https://doi.org/10.1097/DER.0000000000000677 →
物质监管状态
该物质受监管要求约束： 危险废物管理（BDO——波兰国家规定）. 详细信息请参见“法规状态（REACH/ECHA/CLP）”章节及安全数据表。 监管信息——不限制在本店购买。
🧮 化学计量计算器
🧪 化学数据
CAS号
121-33-5
分子式
C8H8O3
摩尔质量
152.15 g/mol
IUPAC名称 (EN)
4-hydroxy-3-methoxybenzaldehyde
SMILES
COC1=C(C=CC(=C1)C=O)O
InChIKey
MWOOGOJBHIARFG-UHFFFAOYSA-N
📡 Data sources

The data in this widget comes from the following verified scientific sources:

  • PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
  • ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
  • NIST WebBook — National Institute of Standards and Technology, USA

Data is cached locally for speed — the widget also works offline.

⚗️ Physicochemical properties
Temp. topnienia
82
Density
1.056

Source: PubChem, NIST WebBook. Last updated: 2026-10-07

🔍 外部标识符
14 / 16个ID系统88%
数据库标识符操作
CAS Registry Number121-33-5打开 →
PubChem CID1183[1]打开 →
InChIKeyMWOOGOJBHIARFG-UHFFFAOYSA-N[1]打开 →
InChIInChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,…[1]
SMILESCOC1=C(C=CC(=C1)C=O)O[1]
EC Number204-465-2[2]打开 →
ChEMBLCHEMBL13883[3]打开 →
KEGG CompoundD00091打开 →
HMDBHMDB0012308打开 →
ChemSpider13860434[4]打开 →
MeSH UID (NLM)C100058打开 →
UNII (FDA)CHI530446X打开 →
NSC Number (NCI)15351打开 →
WikiData QIDQ33495打开 →

来源：PubChem (NIH)、Wikidata SPARQL、KEGG、ChEMBL (EBI)、CompTox CTX (EPA)。

📚 科学参考文献（芝加哥作者-日期格式） (4 来源)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ applies to: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ applies to: EC Number
  3. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. ↗ applies to: ChEMBL
  4. ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ applies to: ChemSpider

Further reading

Publications thematically related to this CAS. They are not the source of any value shown on this card.

扩展参考文献 (5)

  1. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Vanillin.". https://doi.org/10.31003/fcc_f101484_02_01. 链接 [访问日期: 2026-10-07] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Ethyl Vanillin.". https://doi.org/10.31003/fcc_f101260_02_01. 链接 [访问日期: 2026-10-07] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Vanillin.". https://doi.org/10.31003/uspnf_m87890_02_01. 链接 [访问日期: 2026-10-07] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 开放 ❓ 未验证 Anonymous. "Ethyl Vanillin.". https://doi.org/10.31003/uspnf_m31950_02_01. 链接 [访问日期: 2026-10-07] CC0 (metadata)
  5. ★☆☆☆☆ OPENLIBRARY 🔓 开放 William Shober Seese. 1965. "The synthesis of substituted o̲-vanillins." 链接 [访问日期: 2026-10-07] CC0 (metadata)
📡 光谱学 — CAS 121-33-5
📊 光谱数据库 — 内联数据 9 来源

光谱按需从9个来源获取。每个光谱都存储在我们的数据库中 — 下次打开时无需向外部API发出请求。无需搜索即可为每个光谱下载JCAMP-DX / CSV / PNG。

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
▶ 点击加载光谱
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— 点
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
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🔗 来源
— 点
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
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— 点
📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
nmrshiftdb2 Database License
https://nmrshiftdb.nmr.uni-koeln.de/nmrshiftdbhtml/nmrshiftdb2datalicense.txt
Type of data: Type of data not reported by the source (may be measured or calculated)
Basis: these values match NMRShiftDB record nmrshiftdb2:60005858; type as classified by MolGod from that record.
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Use: where signals are expected or were reported (chemical shift positions). Not included or guaranteed: intensities, multiplicities, coupling constants, line shapes, and solvent or temperature unless stated. A predicted list is not a measurement and cannot serve as a reference spectrum for identity or purity testing. Downloads become active after Show.
— 点
📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
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📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)
Free for non-commercial

参考来源 — 无公共API。在外部数据库中打开：

🔗 IR/NMR/MS (SDBS) →
📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)
JP Monograph Japanese Pharmacopoeia — Monographs
Reference only

参考来源 — 无公共API。在外部数据库中打开：

🔗 JP Monograph →
📚 Japanese Pharmacopoeia 18th Edition (2021)
WHO INN WHO — International Nonproprietary Names
WHO Model Lists (free)

参考来源 — 无公共API。在外部数据库中打开：

🔗 WHO INN →
📚 WHO INN Programme
DOAJ DOAJ — Directory of Open Access Journals
OA journal index (mixed)

参考来源 — 无公共API。在外部数据库中打开：

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📚 DOAJ — doaj.org

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结构性质

正在加载结构数据...

❓ 常见问题 (3)
What is 121-33-5?
121-33-5 (CAS 121-33-5) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
有帮助吗？
What is the CAS number of 121-33-5?
The CAS number for 121-33-5 is 121-33-5. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
有帮助吗？
How should 121-33-5 be stored?
121-33-5 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.
有帮助吗？
➕ 建议问题
下载结构文件

来自PubChem数据库（NIH）的分子结构文件。兼容Avogadro、PyMOL、Jmol和ChemDraw等程序。

来源：PubChem，美国国家医学图书馆（NIH）。 CID: 1183

🔄 浓度单位转换器 实时

输入Vanillin浓度（任意单位），其余将自动计算。

分子量： 152.15 g/mol · IUPAC Gold Book ↗

⚗️ 转换公式及引用（每个公式）
转换分子式准确度来源
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 参考文献（8个权威来源）
  1. Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
    → Primary SI standard for US scientific usage
  2. Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
    → Canonical IUPAC guide for chemistry quantities/units
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM · ↗
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 · ↗
    → General rules for physical quantities and units
  5. ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 · ↗
    → Concentration / molality / amount-of-substance conventions
  6. Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
    → Avogadro, gas constant, molar volume (2019 SI revision)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
    → Historical predecessor of IUPAC Green Book
相似分子结构

正在加载相似结构...

🧪 溶液制备向导 WIZARD
① 选择浓度
② 目标体积
③ 溶剂

计算依据： IUPAC Gold Book ↗, Merck ↗

计算化学

正在加载计算数据...

🛡️ 安全 — CAS 121-33-5
数据限制说明。 本页安全信息仅供参考，不能替代完整的安全数据表（SDS）。使用产品前，请查阅制造商当前的安全数据表以及GHS/CLP指南。CLP分类适用于纯散装物质，不适用于商业制剂。

GHS/CLP分类——(EC) No 1272/2008法规 + UN GHS Rev. 9 (2021)。

⚠ 警告 (Warning)
GHS07 — 刺激性/有害
GHS07 刺激性/有害
GHS09 — 环境危害
GHS09 环境危害

🚨 危险说明（H）

  • H319 — 造成严重眼刺激
  • H302 — 吞咽有害
  • H411 — 对水生生物有毒并具有长期持续影响
  • H320 — 造成眼刺激
  • H402 — 对水生生物有害
  • H412 — 对水生生物有害并具有长期持续影响

🛡 防范说明（P）

  • P261 — 避免吸入粉尘/烟/气体/气雾/蒸气/喷雾。
  • P264 — 作业后彻底清洗手部[和……]。

⚠ 基于来源共识的分类（PubChem/供应商通知）——未与附件VI（CLP）中的统一分类进行验证。危害范围可能比官方分类更广；使用前请与供应商当前的安全数据表进行验证。

翻译：CLP 法规 (EC) 1272/2008，附件 III 和 IV。数据：PubChem/NLM。

📚 综合科学参考文献 — Chicago Author-Date 10 来源

从所有Safety Hub选项卡收集的参考文献。CAS号： 121-33-5 · PubChem ↗

  1. Parlament Europejski i Rada UE. 2008. "Regulation (EC) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS，法规
  2. United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
  3. Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. 急救、毒理学
  4. National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] 急救、个人防护装备、毒理学
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] 个人防护装备
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] 处置、法规
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] 储存
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] 储存
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. 国家规定——波兰 [↗] 废物处置
  10. International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] 毒理学

具有自身参考文献的选项卡（紧急情况、个人防护装备、储存、废物）在其各自章节中包含额外的书目条目。

📈 分析统计（t检验·RSD·Grubbs·Q-Dixon） ICH Q2

粘贴一系列重复测量结果（CSV或每行一个数字）。计算器将计算平均值、标准差和95%置信区间，并检测异常值（Grubbs + Dixon Q）。

分隔符：逗号、空格、制表符、换行。至少3个测量值。
📐 统计公式
  • x̄ = Σxᵢ / n — 算术平均值
  • s² = Σ(xᵢ - x̄)² / (n-1) — 样本方差
  • s = √s² — 标准差
  • RSD% = (s / x̄) × 100% — 相对标准差
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs检验
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

来源：ICH Q2(R2) 分析方法验证 · ICH PDF ↗

🧪 缓冲液配方计算器 唯一
参考文献： pKa值来自 Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

从 20 种常用缓冲体系列表中选择 → 输入目标 pH → 获得精确配方，包括称量质量。

步骤 1：选择缓冲体系

📜 配方历史记录（最近 10 条）
📅 项目规划器——实验室实验管理器 新品

规划您的整个实验室项目：添加实验（含试剂、重复次数和持续时间）。您将获得甘特图、购物清单（含商店链接！）、预算（含10%余量）和GHS风险矩阵。

🧪 溶解性和溶剂兼容性
分子
Vanillin
分子式
C8H8O3
logP (XLogP3)
1.20
摩尔质量（g/mol）
152.15
极性
中等

⚠️ GC估算（Hoftyzer-Van Krevelen）。该CAS无文献HSP数据——精度±2 MPa½。请实验验证。

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 8..

溶剂 兼容性 Ra 可视化 GC-MS HPLC 应用 参考文献
Water (H₂O)11 g/L (pomiar)—
✗ NoA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)——no basis✗ NoA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)——no basis✗ NoA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone——no basis✗ NoB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)——no basis✗ NoB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO——no basis✗ NoN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF——no basis✗ NoB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)——no basis✓ YesB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)——no basis✓ YesN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane——no basis✓ YesA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene——no basis✓ YesB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 溶剂科学参考文献（芝加哥作者-日期格式）——点击展开

11 solvents · 54 full citations (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS) — below.

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
溶解性理论（应用于相容性预测）：
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — HSP三元组（dD, dP, dH）+ Ra公式。
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — 250+溶剂的完整表格数据集（ε、μ、供体数、受体数）。
  8. PubChem Compound Database — CAS 121-33-5 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

完整参考文献位于页面底部的参考文献折叠面板——芝加哥格式手册第17版作者-日期格式。

⚗️ 检查反应兼容性
2 0 0
健康： 2/4
易燃性： 0/4
反应性： 0/4
根据NFPA 704 / 由H代码计算

检查Vanillin是否与另一种试剂兼容

📦 储存兼容性矩阵
酸类 碱 氧化剂 易燃 毒性 Gazy
酸类 ✓ ✗ ✗ ✗ ⚠ ✗
碱 ✗ ✓ ⚠ ⚠ ⚠ ⚠
氧化剂 ✗ ⚠ ✓ ✗ ⚠ ✗
易燃 ✗ ⚠ ✗ ✓ ⚠ ✗
毒性 ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ 可一起储存 · ⚠ 谨慎 · ✗ 禁止一起储存 · OSHA Chemical Segregation ↗

兼容性数据来源： Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 实验室计算器（8个）
稀释（C₁V₁=C₂V₂）
摩尔浓度（M=n/V）
pH缓冲液（Henderson-Hasselbalch）
Beer-Lambert（A=εcl）
质量→摩尔
浓度%→M
ppm→mg/L
温度 C↔F↔K

已验证的配方： IUPAC Gold Book ↗, DOI ↗

📊 光谱数据库
📋 实验室方案生成器

方案基于以下内容生成： GHS SDS, Aldrich Lab Guide ↗

🏷️ 标签生成器（QR码）
香草醛• vanillin / 4-Hydroxy-3-methoxybenzaldehyde• IUPAC: 4-hydroxy-3-methoxybenzaldehyde• CAS: 121-33-5• EC: 204-465-2• 分子式: C8H8O3• 摩尔质量: 152.15 g/mol警告GHS危险说明：（供应商自我分类——不具约束力）H319 H302 H411P301+P317 P302+P352 P305+P351+P338 P333+P317 P337+P317 P362+P364 P321P330 P391 P280 P501 P261 P264+P265 P264 P270 P272 P273Nonsensia Ltd124-128 City Road, EC1V 2NX London[email protected]molgod.org批号: 净含量:
Deskryptory Lipinskiego (struktura)
正在加载ADMET预测…
🧪 溶液配制助手（Smart Prep）

输入您要制备的内容——我将生成SOP

示例如下——点击插入：
预设配方：
📚 科学文献概览 — CAS 121-33-5
⭐ 关键发现（科学文献） 9 出版物
🏆 CAS 121-33-5 — multi-criteria ranking (W12): 30%引用·20%近期性·20%主题·15%历史·15%开放获取.
  1. #1
    Stoff H (2024) · NTM
    重要性： 近期（2024） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  2. #2
    Santos LDF, Lautru S, Pernodet JL (2024) · Biomolecules
    重要性： 近期（2024） · 综述 · open access
    SCORE 6.25 综述 Open Access DOI ↗ PubMed ↗
  3. #3
    Zhang M, Subramaniyan S, Hakkarainen M (2025) · Macromolecular rapid communications
    重要性： 近期（2025） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  4. #4
    Kamaly NA, Kamel AS, Sadik NA et al. (2025) · Molecular neurobiology
    重要性： 近期（2025） · open access
    SCORE 6.25 机制 Open Access DOI ↗ PubMed ↗
  5. #5
    Liu Y, Sun L, Huo YX et al. (2023) · Microbial cell factories
    重要性： 近期（2023） · 综述 · open access
    SCORE 6.15 综述 Open Access DOI ↗ PubMed ↗
  6. #6
    Rakoczy K, Szlasa W, Saczko J et al. (2021) · Advances in clinical and experimental medicine : official organ Wroclaw Medical University
    重要性： 综述 · open access
    SCORE 5.55 综述 Open Access DOI ↗ PubMed ↗
  7. #7
    Ma Q, Liu L, Zhao S et al. (2022) · World journal of microbiology & biotechnology
    重要性： 综述
    SCORE 5.2 综述 DOI ↗ PubMed ↗
  8. #8
    Abdelghafour AM, Mahrous M, Zaher ME (2025) · Food & function
    重要性： 近期（2025）
    SCORE 4 机制 DOI ↗ PubMed ↗
  9. #9
    Kojder PL, Erickson CL (2021) · Dermatitis : contact, atopic, occupational, drug
    重要性： 通过多标准评分选择（引用+近期性+主题+历史+开放获取）。
    SCORE 3.3 机制 DOI ↗ PubMed ↗

Why this page can be checked

Identity

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Data

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Classification

Read against the harmonised entry where one exists, with the index number stated. Self-classification is shown separately and labelled.

Regulatory

Inventory, restriction, authorisation and candidate-list status, each stated individually. Where a status is not established, this page says so — it never says no restrictions apply.

Documentation

Which documents exist, at what review level, in which languages, and when each was issued.

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Who is selling this, and what they have published about themselves.

Nothing on this page is a certification. It is a record you can audit.

Two guarantees, both with their limits stated

The Gap Report Guarantee

If the available evidence cannot support a defensible document for your CAS number and product specification, we will not invent the missing values. You receive a documented gap report and choose: a refund, store credit, or the report on its own.

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This covers the checks we performed and named. It does not cover registration status, tonnage, or your role in the supply chain — those are not ours to hold, and a guarantee that pretended otherwise would be worth nothing.

For vanillin (CAS 121-33-5) the documentation obligation begins before the first shipment. This page sets out what the safety data sheet has to establish.

vanillin (CAS 121-33-5) at a glance

  • Substance – vanillin
  • CAS number – 121-33-5
  • EC number – 204-465-2
  • CLP Annex VI – no harmonised entry
  • Classification basis – self-classification from aggregated ECHA C&L Inventory notifications (CLP Art. 4(3))
  • Documentation issued – safety data sheet in REACH Annex II structure; working draft or signed card
  • What is supplied – a document. MolGod.org does not sell, supply or ship chemical substances.

What is the CLP classification of vanillin?

Vanillin has no harmonised entry in CLP Annex VI, so there is no binding classification to copy. The sheet carries the classification derived from aggregated notifications in the ECHA C&L Inventory and states that basis in section 2; the importer remains responsible for confirming it against the manufacturer’s data.

Disposal route and waste classification

Disposal of vanillin and of its packaging is section 13, and it has to align with the classification: a substance with an aquatic hazard cannot be routed to drain, and the waste code assigned by the holder follows from the hazard profile, not from convenience.

How is vanillin classified for road, sea and air transport?

Section 14 for CAS 121-33-5 carries the UN number, proper shipping name, class, packing group and environmental hazard where these apply. Where the substance is not dangerous for carriage, the section says so explicitly rather than being left empty — an empty section 14 reads as an omission, not as an absence of hazard.

Which version do you need?

SDS Working Draft

€49.99

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Best for

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  • Comparing what a supplier sent you against the register
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Recommended when the document leaves your company

Expert-Reviewed SDS

€249.99

  • Everything in the Working Draft
  • Reviewed by a competent person under Annex II, section by section
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  • Destination market and language checked
  • Transport section reviewed for the mode you request
  • Five rounds of corrections applied to your instructions
  • Within 72 hours of receiving complete input.

Best for

  • Any document that leaves your company
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  • Replacing a sheet a customer has already rejected
If you are unsure, read down the left column and stop at the first line that describes your situation.
What the document is for Working Draft
€49.99		 Expert-Reviewed
€249.99
Internal drafting and review YesYes
Checking a sheet a supplier sent you YesYes
Sent to your customer Not written for thisYes
Travels with an export shipment Not written for thisYes
Read by an inspector or authority Not written for thisYes
Adapted to your company, grade and identified use NoYes
Signed and dated by the reviewer NoYes
When you get it Immediately after paymentWithin 72 hours of complete input

Nothing stops you sending a draft to anyone. "Not written for this" means exactly that: it carries no signature and no fields adapted to your company, so it will not answer the questions the recipient is about to ask.

What the signature means

Who prepares the document
The document is generated by the MolGod engine from ECHA CLP Annex VI and the cited public sources, then read section by section by a qualified scientific reviewer with a degree in chemistry or a related scientific field.
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What is NOT verified
We do not test your material and we cannot confirm what is physically in your container: composition, concentration, impurities or manufacturing route. Those come from you and are reproduced as supplied.
What the signature is — and is not
The signature records that a qualified scientific reviewer read the document. It is not a government approval, not an ECHA approval, and not a legal certification — no such certification exists for safety data sheets in the EU. A signature does not by itself make a document legally valid or make your business compliant.
What you receive
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Within 72 hours of receiving complete input from you. The clock pauses whenever we are waiting on an answer.
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📄 分析证书（CoA） CAS 121-33-5 无

数据库中无此产品的证书。

📚 科学参考文献（芝加哥作者-日期格式）——点击展开

批次管理与实验室认证标准——13个独立来源（ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG）。

  1. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [链接 ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
  2. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [链接 ↗] — Lab accreditation standard underpinning every CoA
  3. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [链接 ↗] — WHO TRS No. 957 — global reference for GMP
  4. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [链接 ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [链接 ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [链接 ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [链接 ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [链接 ↗] — US legal mandate (Subpart J — Records and Reports)
  9. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [链接 ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [链接 ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [链接 ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [链接 ↗] — Cross-recognized GMP for 54 inspectorates worldwide
  13. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [链接 ↗] — Excipient-grade CoA standard for non-API ingredients
📜 专利（公开元数据） 无数据

目前未在Crossref/OpenAlex中找到该物质的公开专利元数据。数据将在下次缓存刷新（24小时）后自动更新。

📚 参考文献（芝加哥作者-日期格式）——点击展开
  1. Zhang M, Subramaniyan S, Hakkarainen M. (2025). "Divanillin Cross-Linked Recyclable Cellulose Networks.". Macromolecular rapid communications. https://doi.org/10.1002/marc.202401094
  2. Kamaly NA, Kamel AS, Sadik NA et al.. (2025). "Milnacipran and Vanillin Alleviate Fibromyalgia-Associated Depression in Reserpine-Induced Rat Model: Role of Wnt/β-Catenin Signaling.". Molecular neurobiology. https://doi.org/10.1007/s12035-025-04723-w
  3. Abdelghafour AM, Mahrous M, Zaher ME. (2025). "Vanillin alleviates oxidative stress-mediated neuronal pyroptosis induced in rats by isoproterenol via SIRT1/NOX4/ROS/TXNIP/NLRP3 signaling pathway.". Food & function. https://doi.org/10.1039/d4fo06458e
  4. Santos LDF, Lautru S, Pernodet JL. (2024). "Genetic Engineering Approaches for the Microbial Production of Vanillin.". Biomolecules. https://doi.org/10.3390/biom14111413
  5. Stoff H. (2024). "Paulina S. Gennermann 2023: Eine Geschichte mit Geschmack. Die Natur synthetischer Aromastoffe im 20. Jahrhundert am Beispiel Vanillin und Lisa Haushofer 2022: Wonder Foods: The Science and Commerce of Nutrition.". NTM. https://doi.org/10.1007/s00048-024-00384-3
  6. Liu Y, Sun L, Huo YX et al.. (2023). "Strategies for improving the production of bio-based vanillin.". Microbial cell factories. https://doi.org/10.1186/s12934-023-02144-9
  7. Ma Q, Liu L, Zhao S et al.. (2022). "Biosynthesis of vanillin by different microorganisms: a review.". World journal of microbiology & biotechnology. https://doi.org/10.1007/s11274-022-03228-1
  8. Rakoczy K, Szlasa W, Saczko J et al.. (2021). "Therapeutic role of vanillin receptors in cancer.". Advances in clinical and experimental medicine : official organ Wroclaw Medical University. https://doi.org/10.17219/acem/139398
  9. Kojder PL, Erickson CL. (2021). "Airborne Allergic Contact Dermatitis to Vanillin.". Dermatitis : contact, atopic, occupational, drug. https://doi.org/10.1097/DER.0000000000000677
  10. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  11. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  12. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  13. Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  16. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  17. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of Synthetic Accessibility Score of Drug-Like Molecules Based on Molecular Complexity and Fragment Contributions." Journal of Cheminformatics 1: 8.
  18. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  19. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  20. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  21. Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

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数据来自PubChem来源： PubChem (NIH) · ChEMBL
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📚 参考文献（综合书目，芝加哥作者-日期格式） 77 条目

以上折叠面板中针对CAS号121-33-5引用的所有科学来源。格式： 《芝加哥格式手册》第17版，作者-日期系统.

🗄️ 科学数据库

  1. NIST. n.d. NIST Chemistry WebBook: CAS 121-33-5. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=121-33-5.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 121-33-5. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 121-33-5. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=121-33-5.

📐 标准/指南

  1. ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
  9. Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 书籍

  1. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
  2. Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
  3. Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
  4. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 科学文章（同行评审）

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
  2. Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

🌐 网站

  1. ECHA. 2023. "Guidance on the Application of the CLP Criteria." European Chemicals Agency. https://echa.europa.eu/guidance-documents/guidance-on-clp.
  2. European Parliament. 2006. "Regulation (EC) No 1907/2006 (REACH)." Official Journal of the European Union L 396: 1–849.
  3. ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
  4. European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
  5. ECHA. 2017. "Guidance on the Compilation of Safety Data Sheets." Version 3.1. European Chemicals Agency. ECHA-17-G-01-EN. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
  6. ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
  7. United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
  8. ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
  9. United States Pharmacopeial Convention. 2024. "USP <621> Chromatography." In United States Pharmacopeia and National Formulary, USP 47-NF 42. Rockville, MD: USP. https://www.uspnf.com/.
  10. European Pharmacopoeia Commission. 2024. "2.2.46 Chromatographic Separation Techniques." In European Pharmacopoeia, 11th ed. Strasbourg: Council of Europe — EDQM. https://www.edqm.eu/en/european-pharmacopoeia-ph-eur-11th-edition.
  11. International Council for Harmonisation (ICH). 2022. "ICH Q2(R2): Validation of Analytical Procedures." International Council for Harmonisation. https://database.ich.org/sites/default/files/ICH_Q2%28R2%29_Guideline_2022_1130.pdf.
  12. International Council for Harmonisation (ICH). 1996. "ICH Q3A: Impurities in New Drug Substances." International Council for Harmonisation. https://database.ich.org/sites/default/files/Q3A%28R2%29%20Guideline.pdf.
  13. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General Requirements for the Competence of Testing and Calibration Laboratories." Geneva: ISO. https://www.iso.org/standard/66912.html.
  14. Kolthoff, Izaak Maurits, and Philip J. Elving, eds. 1978. Treatise on Analytical Chemistry, Part I: Theory and Practice. 2nd ed. New York: Wiley-Interscience.
  15. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2018. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning.
  16. Christian, Gary D., Purnendu K. Dasgupta, and Kevin A. Schug. 2014. Analytical Chemistry. 7th ed. Hoboken, NJ: Wiley.
  17. EURACHEM/CITAC. 2012. "Quantifying Uncertainty in Analytical Measurement." 3rd ed. EURACHEM/CITAC Guide CG 4. https://www.eurachem.org/images/stories/Guides/pdf/QUAM2012_P1.pdf.
  18. International Organization for Standardization. 1994. "ISO 5725-2:1994 Accuracy (Trueness and Precision) of Measurement Methods and Results — Part 2: Basic Method for the Determination of Repeatability and Reproducibility of a Standard Measurement Method." Geneva: ISO. https://www.iso.org/standard/11834.html.
  19. Heckert, N. A., and J. J. Filliben. 2003. "NIST/SEMATECH e-Handbook of Statistical Methods." NIST Handbook 151. Gaithersburg, MD: National Institute of Standards and Technology. https://www.itl.nist.gov/div898/handbook/.
  20. Grubbs, Frank E. 1950. "Sample Criteria for Testing Outlying Observations." Annals of Mathematical Statistics 21 (1): 27–58.
  21. Dixon, Wilfrid J. 1950. "Analysis of Extreme Values." Annals of Mathematical Statistics 21 (4): 488–506.
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  23. Student [William Sealy Gosset]. 1908. "The Probable Error of a Mean." Biometrika 6 (1): 1–25.
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  25. Thompson, Michael, Stephen L. R. Ellison, and Roger Wood. 2002. "Harmonized Guidelines for Single-Laboratory Validation of Methods of Analysis." Pure and Applied Chemistry 74 (5): 835–855.
  26. United Nations Economic Commission for Europe. 2024. European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR), Applicable as from 1 January 2025 (ECE/TRANS/352). Geneva: UNECE. https://unece.org/transport/dangerous-goods/adr-2025-edition.
  27. International Air Transport Association. 2026. Dangerous Goods Regulations (DGR). 67th ed. Montreal: IATA. https://www.iata.org/en/programs/cargo/dgr/.
  28. International Maritime Organization. 2024. International Maritime Dangerous Goods (IMDG) Code, 2024 Edition (Amendment 42-24). London: IMO. https://www.imo.org/en/OurWork/Safety/Pages/DangerousGoods-default.aspx.
  29. United Nations. 2025. Recommendations on the Transport of Dangerous Goods: Model Regulations (Orange Book). 24th revised ed. ST/SG/AC.10/1/Rev.24. New York and Geneva: United Nations. https://unece.org/transport/dangerous-goods/un-model-regulations.
  30. International Civil Aviation Organization. 2025. Technical Instructions for the Safe Transport of Dangerous Goods by Air (Doc 9284). 2025–2026 ed. Montreal: ICAO. https://www.icao.int/safety/DangerousGoods/Pages/technical-instructions.aspx.
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  32. Ministerstwo Klimatu i Środowiska Rzeczypospolitej Polskiej. 2020. "Rozporządzenie Ministra Klimatu z dnia 2 stycznia 2020 r. w sprawie katalogu odpadów." Dziennik Ustaw RP 2020 poz. 10. https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20200000010. 国家规定——波兰
  33. Główny Inspektorat Ochrony Środowiska (GIOŚ). 2024. "Baza Danych O Odpadach (BDO) — System rejestracji firm utylizacyjnych." Ministerstwo Klimatu i Środowiska. https://bdo.mos.gov.pl/. 国家规定——波兰
  34. Polska — Sejm RP. 2012. "Ustawa z dnia 14 grudnia 2012 r. o odpadach." Dz.U. 2013 poz. 21 (z późn. zm.). https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20130000021. 国家规定——波兰
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  45. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. https://database.ich.org/sites/default/files/Q7%20Guideline.pdf.
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  49. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. https://database.ich.org/sites/default/files/Q3A%28R2%29%20Guideline.pdf.
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  51. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. https://database.ich.org/sites/default/files/Q10%20Guideline.pdf.
  52. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. https://www.ecfr.gov/current/title-21/chapter-I/subchapter-C/part-211.
  53. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. https://www.ema.europa.eu/en/documents/scientific-guideline/guideline-process-validation-finished-products-information-data-be-provided-regulatory-submissions-revision-1_en.pdf.
  54. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. https://www.uspnf.com/.
  55. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. https://www.edqm.eu/en/european-pharmacopoeia-ph-eur-11th-edition.
  56. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. https://picscheme.org/en/publications.
  57. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. https://ipecamericas.org/sites/default/files/IPECPQGGMPGuide2017.pdf.
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📜 许可与来源
vanillin (CAS 121-33-5), C8H8O3 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewDownload image

MG_862-948-061-70 · engraved · 259,524 △ · 12 MB · SHA-256 0194fb70856b8c13

下载 3D 模型 · ENGRAVED · C H O

vanillin (CAS 121-33-5), C8H8O3 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG_862-948-061-70 · normal · 7,904 △ · 386 KB · SHA-256 bf3d41edc5e13128

下载 3D 模型

模型
vanillin · 121-33-5
InChIKey
MWOOGOJBHIARFG-UHFFFAOYSA-N
许可协议
CC BY-SA 4.0 International
署名
MolGod Scientific — vanillin (CAS 121-33-5)
许可与来源记录
vanillin (CAS 121-33-5) →
MolGod 分子记录
vanillin →
源数据
PubChem CID 1183 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 97d4498f28a7 · 生成于 2026-10-04
SHA-256 (STL)
bf3d41edc5e131288aecf9bc31defe2aea05d6a0337c3add8dd0eaed94bcb338
MD5 (STL)
7ac679ec348b64f50c1bf7b1b32a140a
MolGod Identification Number
MG_862-948-061-70
转换
MolGod Scientific 球棍模型网格
更改
转换为三角化分子网格；原子坐标与连接关系未改变。
Wikimedia Commons
STL · PNG

本许可适用于 MolGod 创建的 STL 网格，不自动适用于第三方源材料。