3-메틸-2-시클로헥센-1-온

3-Methyl-2-cyclohexen-1-one

HCID 14511CAS 1193-18-6
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CC1=CC(=O)CCC1
InChIKey
IITQJMYAYSNIMI-UHFFFAOYSA-N
분자식
C7H10O
평균 분자량
110.15 g/mol
단동위원소 질량
110.07316494

개요

3-Methyl-2-cyclohexen-1-one is a cyclic olefin.

이름 및 식별자

우선 이름
3-Methyl-2-cyclohexen-1-one
IUPAC
3-methylcyclohex-2-en-1-one
현지명
3-메틸-2-시클로헥센-1-온
영어명
3-Methyl-2-cyclohexen-1-one
분자식
C7H10O
분자량
110.15

이름 및 동의어

3-METHYL-2-CYCLOHEXEN-1-ONE1193-18-63-Methylcyclohex-2-en-1-one3-Methyl-2-cyclohexenoneSeudenone2-Cyclohexen-1-one, 3-methyl-FEMA No. 3360DTXSID8035186NSC-43632786Y352V9XDTXCID6015186MCH CPD
이름 더 보기
3-메틸-2-사이클로헥센-1-온3-메틸-2-시클로헥센-1-온3-메틸-2-사이클로헥센-1-온(3-METHYL-2-CYCLOHEXENE-1-ONE)MCHL6V BUTJ C13-methyl-2-cyclohexenone-11-Methylcyclohexene-3-one3-methyl-cyclohex-2-enone
RefChem:94730214-769-7MethylcyclohexenoneMFCD000015813-Methyl-2-cyclohexene-1-oneghl.PD_Mitscher_leg0.6993-methyl-cyclohex-2-en-1-oneCaswell No. 561AB

데이터베이스 식별자

CAS
1193-18-6
PubChem CID
14511
DTXSID
DTXSID8035186
ChEMBL
CHEMBL3139347
ChEBI
CHEBI:88428
UNII
786Y352V9X
EC Number
214-769-7
Nikkaji
J109.957D

물성

구조 계산 물성

XLogP
0.8
극성 표면적
17.1 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
0
무거운 원자 수
8

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.967-0.972
Flavoring AgentsEU Flavoring substances
Solubility · 2건

miscible in water

Miscible at room temperature (in ethanol)

Boiling Point199-200 °C

물리화학적 성질

녹는점
-21 °C · -21°C
끓는 점
199 · 199-200 °C(lit.)
밀도
0.971 g/mL · 0.971 g/mL at 25 °C(lit.)
굴절률
20 · n20/D 1.494(lit.)
FEMA
3360 · 3360 | 3-METHYL-2-CYCLOHEXEN-1-ONE
인화점
155 °F · 155 °F

화학적 성질

3-Methyl-2-cyclohexen-1-one is a nonaromatic cyclic ketone with a medicinal, phenolic, mild cherry aroma

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 83.7% (236 of 282) of all reports.

Warning

H302 (16.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 282 reports by companies from 5 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: 2-Cyclohexen-1-one, 3-methyl-

Regulation (EC) No 1334/2008 (amended)

2-Cyclohexen-1-one, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (16.3%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
GW7340000
HS 번호
29142990
risk_code
22-36-20/21/22
hazard_code
Xn

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Use Classification · 2건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information2-Cyclohexen-1-one, 3-methyl-: ACTIVE
응용 분야 · 3건

개요May be prepared by acid hydrolysis and decarboxylation of the corresponding 4-carbetoxy derivative; by oxidation of 1-methylcyclohex-l-ene with chromium trioxide in acetic acid; by cyclization of 3-carbetoxy-6-chlorohept-5-en-2-one with sulfuric acid.

출처Reported found in oil of Mentha pulegium, cocoa, coffee, filbert, sweet corn, dried bonito, katsuobushi, wild rice and clam. Also produced by some animals in vivo

용도3-Methyl-2-cyclohexen-1-one was used in the synthesis of 19-nor-1α, 25-dihydroxyvitamin D(3) derivatives. It was also used in sex pheromone of the Douglas-fir beetle. Used in nut flavor.

제조 방법

By acid hydrolysis and decarboxylation of the corresponding 4-carbetoxy derivative; by oxidation of 1-methylcyclohex-1-ene with chromium trioxide in acetic acid; by cyclization of 3-carbetoxy-6-chlorohept-5-en-2-one with sulfuric acid.

상·하류 제품 정보

공급사50 곳

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