Isophorone

CAS 78-59-1 · C₉H₁₄O · MW 138.21 g/mol

关于 Isophorone

Isophorone 是一种化学品，登记号为 CAS 78-59-1，分子式为 C₉H₁₄O，摩尔质量为 138.21 g/mol。

该分子包含 24 个原子，通过 24 个化学键连接。该化合物的完整系统 IUPAC 名称为 3,5,5-trimethylcyclohex-2-en-1-one。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 = 1.6 (正值，亲脂性化合物)，极性表面积 PSA = 17.1 Å²，0 个氢键供体和 1 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。上方的小部件可用于教育、研究和商业用途。

理化性质

Molecular formula	C₉H₁₄O
Masa molowa	138.21 g/mol
IUPAC	3,5,5-trimethylcyclohex-2-en-1-one
SMILES	`CC1=CC(=O)CC(C1)(C)C`
InChIKey	`HJOVHMDZYOCNQW-UHFFFAOYSA-N`
logP (XLogP3)	1.6
PSA	17.1 Å²
HBD / HBA	0 / 1
PubChem CID	CID 6544 ↗

GHS 安全

Signal word: Warning

GHS07

GHS08

H351 — Podejrzewa się, że powoduje raka

H312 — Działa szkodliwie w kontakcie ze skórą

H302 — Działa szkodliwie po połknięciu

H335 — Może powodować podrażnienie dróg oddechowych

H319 — Działa drażniąco na oczy

科学文献

Related literature

15 articles · 5 open access · Sources: PubMed, OpenAlex, Semantic Scholar

📈 Publication timeline (15 articles)

Bar height = number of articles per year. Hover dla szczegółów.

RIFM fragrance ingredient safety assessment, 4-(2-butenylidene)-3,5,5-trimethylcyclohex-2-en-1-one, CAS registry number 13215-88-8.

et al. (2020)

$ PaywallDOI ↗PubMed ↗

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Design and synthesis of (E)-1-((3-ethyl-2,4,4-trimethylcyclohex-2-enylidene)methyl-4-substituted benzenes from 1-(2,6,6-trimethylcyclohex-1-enyl)ethanol

Bhaskar C. Das, Sakkarapalayam M. Mahalingam, Todd Evans et al. (2009) · Chemical Communications

Cytowania: 10Open AccessDOI ↗PDF ↗

Ecotoxicity Profile and Ambient Water Quality Advisories for 2-Cyclohexen-1-one, 3,5,5-trimethyl-

(1989)

$ Paywall

Metabolism of kaurenoids by Gibberella fujikuroi in the presence of the plant growth retardant, N,N,N-trimethyl-1-methyl-(2′,6′,6′-trimethylcyclohex-2′-en-1′-yl)prop-2-enylammonium iodide

Peter Hedden, Bernard O. Phinney, Jake MacMillan et al. (1977) · Phytochemistry

Cytowania: 19$ PaywallDOI ↗

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3‐methyl‐5‐(4′‐oxo‐2′‐6′‐6′‐trimethylcyclohex‐2′‐en‐1′‐yl)‐2,4 pentadienoic acid, a putative precursor of abscisic acid from Cercospora rosicola

S.J. Neill, R. Horgan, T.S. Lee et al. (1981) · FEBS Letters

Cytowania: 8Open AccessDOI ↗PDF ↗

Synthesis of δ-damascone [trans-1-(2,6,6-trimethylcyclohex-3-enyl)but-2-en-1-one] and β-damascenone [trans-1-(2,6,6-trimethylcyclohexa-1,3-dienyl)but-2-en-1-one]

K. Subrahmania Ayyar, Richard C. Cookson, Douglas A. Kagi (1975) · J. Chem. Soc., Perkin Trans. 1

Cytowania: 16$ PaywallDOI ↗

Synthesis of 1,3,4-trimethylcyclohex-3-en-1-carboxylic acid allyl ester

I. S. Polevaya, N. M. Karpyak, M. D. Fedevich et al. (2012) · Russian Journal of Applied Chemistry

Cytowania: 2$ PaywallDOI ↗

Total synthesis of a 10,14-sulphur-bridged 11-cis-retinal analogue: 6-formyl-2-[4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yidene]-2H-thiopyran

Leen J. P. van Amsterdam, Johan Lugtenburg (1982) · Journal of the Chemical Society, Chemical Communications

Cytowania: 10$ PaywallDOI ↗

Novel pyrrolidine-alkylamino-substituted dicyanoisophorone derivatives as near-infrared fluorescence probe for imaging β-amyloid in vitro and in vivo.

Zhou H, Zhai J, Gong H et al. (2024) · Analytica chimica acta

$ PaywallDOI ↗PubMed ↗

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Isophorone derivatives as a new structural motif of aggregation pheromones in Curculionidae.

Vidal DM, Moreira MAB, Coracini MDA et al. (2019) · Scientific reports

Open AccessDOI ↗PubMed ↗PDF ↗

Benzylidene-isophorone hybrids with strong anticancer activity.

Logeshwari G, Jeyashri KR, Rajkumar M et al. (2024) · Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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A novel isophorone-based fluorescent probe for recognizing Al(3+) and its bioimaging in plants.

Zhao Y, Wang Y, Zhang Y et al. (2024) · Analytical methods : advancing methods and applications

$ PaywallDOI ↗PubMed ↗

Isophorone-based AIEgens fluorescent probe with red emission for targeting lipid droplets and identifying non-alcoholic fatty liver disease.

Wang H, Hu L, Yang J et al. (2024) · Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

$ PaywallDOI ↗PubMed ↗

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(R,S)-5-(4-Chlorophenyl)-3-{(E)-2-[(R,S)-2,6,6-trimethylcyclohex-2-en-1-yl]vinyl}-4,5-dihydro-1H-pyrazole-1-carboximidamide Hydrochloride

Michele Carvalho, Lucas Pizzuti (2019) · Molbank

Open AccessDOI ↗PDF ↗

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Crystal structure of 2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)malononitrile, C12H14N2

Yingfan Liu, Mengfei Wang (2023) · Zeitschrift für Kristallographie - New Crystal Structures

Open AccessDOI ↗PDF ↗

Dane z PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary wygenerowane przez Semantic Scholar TLDR. Artykuły z ikoną wymagają płatnego dostępu.

同义词

ISOPHORONE · 78-59-1 · Isoacetophorone · 3,5,5-Trimethylcyclohex-2-en-1-one · 3,5,5-Trimethyl-2-cyclohexen-1-one · Isoforone · Isoforon · Isooctopherone · Izoforon · alpha-Isophorone · Isophoron · 2-Cyclohexen-1-one, 3,5,5-trimethyl- · 1,1,3-Trimethyl-3-cyclohexene-5-one · 3,5,5-Trimethyl-2-cyclohexenone · NCI-C55618

数据来源

📊 PubChem CID 6544 — NIH
🔬 NIST WebBook — spektroskopia
🌐 Wikidata
💊 ChEMBL — bioaktywność