4-Methylcyclohexanone (HCID 11525)

概要

4-methylcyclohexanone is a member of the class of cyclohexanones that is cyclohexanone substituted by a methyl group at position 4. It has a role as a flavouring agent and a plant metabolite.

名称と識別子

優先名称: 4-Methylcyclohexanone
IUPAC: 4-methylcyclohexan-1-one
現地名: メチルシクロヘキサノン
英語名: Methylcyclohexanone
分子式: C21H36O3
分子量: 336.51

名称と別名

4-METHYLCYCLOHEXANONE589-92-44-methylcyclohexan-1-oneCyclohexanone, 4-methyl-4-Methyl-1-cyclohexanoneMetylocykloheksanonMethyl-4 cyclohexanone-1Cyclohexanone, methyl-Methyl-4 cyclohexanone-1 [French]NSC 3816EINECS 209-665-3Metylocykloheksanon [Polish]

名称をさらに表示

メチルシクロヘキサノン(general)メチルシクロヘキサノンMethylcyclohexanonemethyl-cyclohexanonMethylcyclohexanonemixtureMethylcyclohexanone(general)methylcyclohexanone(mixedisomers)Methylcyclohexanone, isomer mixtureMethylcyclohexanon (Isomerengemisch)methylcyclohexanone,mixtureofisomers

CYCLOHEXANONE,4-METHYLBRN 0506746AI3-159160L1R78K79SNSC-3816EINECS 215-556-1DTXSID5060435FEMA NO. 3948

データベース識別子

CAS: 1331-22-2、589-92-4
PubChem CID: 11525
DTXSID: DTXSID5060435
ChEBI: CHEBI:195392
UNII: 0L1R78K79S
EC Number: 209-665-3
Nikkaji: J1.213K

物性

構造計算による物性

XLogP: 1.4
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 86.6

実験および物理化学的性質

SolventsSolvents -> Ketones (<C12)

SpringerMaterials PropertiesCoriolis coupling

LogP · 2 件

1.38

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.924-0.934

Solubility · 2 件

insoluble in water; soluble in oils

Miscible at room temperature (in ethanol)

物理化学的性質

沸点: 167 · 167-169 °C(lit.)
比重(密度): 0.914 g/mL · 0.914 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.446
闪点: 48 °C · 48 °C
Dielectric constant: 18 · 18.0(89℃)
EPAの化学物質情報: Methylcyclohexanone (1331-22-2)

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 96 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H226: Flammable liquid and vapor [Warning Flammable liquids]

危険有害性情報

Regulatory Information · 4 件

Chemical: Cyclohexanone, methyl-

Status: Active Update: 10-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25117

Methylcyclohexanone (mixture of isomers): Does not have an individual approval but may be used under an appropriate group standard

4-Methylcyclohexanone: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

TLV Basis is liver effects and CNS impairment. TLV-TWA is 20 ppm for Methylcyclohexanone (mixture of the 3 isomers), CAS number 1331-22-2. Causes liver toxicity in feeding study of rats. [ACGIH] Causes change in cardiac rate and lowered blood pressure in intravenous lethal-dose studies of dogs; [RTECS] Safe when used as a flavoring agent in food; [JECFA] May cause irritation; Harmful by ingestion; [Sigma-Aldrich MSDS]

Hazard Classes and Categories · 2 件

Flam. Liq. 3 (100%)

Flammable liquids - Category 3

安全と保護具

Threshold Limit Values (TLV)20.0 [ppm]

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

wgk: 1
tsca: TSCA listed
rtecs: GW1575000
ridadr: UN 2297
risk_code: 10-22
化審法: 3-2411
hazard_code: Xn
safety_code: 16
hazard_class: 3
packing_group: III

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

UsesUsed as a flavoring agent; [FDA]

Use Classification · 2 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2 件

Cyclohexanone, 4-methyl-: ACTIVE

Cyclohexanone, methyl-: ACTIVE

サプライヤー26 社

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

武汉市恒久化工有限公司17317534732 17671758929 · [email protected]

山东曜明化工有限公司15550028560 · [email protected]

山东西亚化学有限公司13355009207 13355009207 · [email protected]

4-メチルシクロヘキサノン

基本情報

概要