Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate

Name: Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate (CAS 2082-79-3) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 2082-79-3 · C₃₅H₆₂O₃ · MW 530.9 g/mol

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二维结构

关于 Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate

Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate 是一种化学品，登记号为 CAS 2082-79-3，分子式为 C₃₅H₆₂O₃，摩尔质量为 530.9 g/mol。

该分子包含 100 个原子，通过 100 个化学键连接。该化合物的完整系统 IUPAC 名称为 octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate。上方的交互式 3D 模型可查看原子的空间排列——您可以用鼠标旋转、用滚轮缩放，并在骨架 / 球棍 (Ball & Stick) / 空间填充 (Space Fill) 显示模式之间切换。

在理化性质方面，分配系数 logP = 13.8 (正值，亲脂性化合物)，极性表面积 PSA = 46.5 Å²，1 个氢键供体和 3 个氢键受体。这些参数对于评估生物利用度以及与生物分子的相互作用至关重要。

该化合物的化学数据来自 PubChem（NIH NLM NCBI），全球最大的化学数据库之一。所有信息均自动更新，并附有符合 CLP 法规（EC 1272/2008）的 GHS 危险说明翻译。交互式3D模型和查看器图像受版权保护（© MolGod.org）——使用条款：molgod.org/copyright/。

理化性质

Molecular formula	C₃₅H₆₂O₃
Molar mass	530.9 g/mol
IUPAC	octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILES	`CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C`
InChIKey	`SSDSCDGVMJFTEQ-UHFFFAOYSA-N`
logP (XLogP3)	13.8
PSA	46.5 Å²
HBD / HBA	1 / 3
PubChem CID	CID 16386 ↗

GHS 安全

信号词: 警告

GHS08

GHS09

H361 — 怀疑对生育能力或胎儿造成伤害(说明已知的具体影响)(说明接触途径――如已确证无其他接触途径造成这一危害)

H411 — 对水生生物有毒并具有长期持续影响

科学文献

Related literature

4 articles · 2 open access · Sources: PubMed, OpenAlex, Semantic Scholar

📈 发表时间线（文章数：4）

柱高 = 当年的文章数量。将鼠标悬停在柱上可查看详情。

Safety assessment for octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-propionate (CAS Reg. No. 2082-79-3) from use in food contact applications.

Neal-Kluever AP, Bailey AB, Hatwell KR (2015) · Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association

Cytowania: 8Review$ PaywallDOI ↗PubMed ↗

🔓

Nanosponge hydrogel of octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl) propanoate of Alcaligenes faecalis

Sayed E. El-Sayed, Neveen A. Abdelaziz, Ghadir S. El-Housseiny et al. (2024) · Applied Microbiology and Biotechnology

Cytowania: 22Open AccessDOI ↗PDF ↗

Octadecyl 3-(3, 5-di-tert-butyl-4-hydroxyphenyl) propanoate, an antifungal metabolite of Alcaligenes faecalis strain MT332429 optimized through response surface methodology

Sayed E. El-Sayed, Neveen A. Abdelaziz, Ghadir S. El-Housseiny et al. (2020) · Applied Microbiology and Biotechnology

Cytowania: 27$ PaywallDOI ↗

🔓

Octadecyl 3-(3, 5-di-tert-butyl-4-hydroxyphenyl) propanoate nanosponges: enhanced antibacterial and antibiofilm activity against multidrug-resistant Klebsiella pneumoniae with synergistic ceftriaxone combination

Sayed E. El-Sayed, Khaled M. Aboshanab, Hesham Ali El Enshasy et al. (2026) · Frontiers in Cellular and Infection Microbiology

Open AccessDOI ↗PDF ↗

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

同义词

Irganox 1076 · stearyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate · IRGANOX-1076 · TINOGARD TS · V88J661G2P · Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate · SELOSOL F 773 · SONGNOX 1076 · 3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid octadecyl ester · RefChem:789008 · 2082-79-3 · Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate · Antioxidant 1076 · octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate · Tominokusu SS

数据来源

📊 PubChem CID 16386 — NIH
🔬 NIST WebBook — 光谱
🌐 Wikidata
💊 ChEMBL — 生物活性

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📜 许可与来源PREDICTED MODEL · NOT VERIFIEDMolGod_License_1

PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

Methods and references

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/16386
Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)

ENGRAVEDNORMAL

Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate (CAS 2082-79-3), C35H62O3 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL preview

MG-STL-2082-79-3-ENGRAVED · 1,110,718 △ · 53 MB · SHA-256 ea6f1379838a67ac

下载 3D 模型 · ENGRAVED · C H O

Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate (CAS 2082-79-3), C35H62O3 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-2082-79-3-NORMAL · 41,984 △ · 2 MB · SHA-256 d9ceb174985304f7

下载 3D 模型

模型: Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate · 2082-79-3
InChIKey: SSDSCDGVMJFTEQ-UHFFFAOYSA-N
许可协议: CC BY-SA 4.0 International (来源权利未确定 — 尚未授予)
署名: MolGod Scientific — Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate (CAS 2082-79-3)
许可与来源记录: Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate (CAS 2082-79-3) →
MolGod 分子记录: Octadecyl DI-tert-butyl-4-hydroxyhydrocinnamate →
源数据: PubChem CID 16386 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL): d9ceb174985304f78fdfea53aed0dfc39b0a74d0326d4a5644230bdbcb49b52e
MD5 (STL): 907a9a0f3604d51a81467a2cc7ddd16b
模型标识符: MG-STL-2082-79-3
转换: MolGod Scientific 球棍模型网格
更改: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: 尚未发布

📄 下载 3D 模型 (2 MB)📄 下载 3D 模型 · ENGRAVED · C H O · (53 MB)

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。