Methyl cyclohexanecarboxylate

HCID 20748CAS 4630-82-4
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기본 정보

표준 SMILES
COC(=O)C1CCCCC1
InChIKey
ZQWPRMPSCMSAJU-UHFFFAOYSA-N
분자식
C8H14O2
평균 분자량
142.2 g/mol
단동위원소 질량
142.09937969

개요

Methyl cyclohexanecarboxylate is a methyl ester resulting from the formal condensation of the carboxy group of cyclohexanecarboxylic acid with methanol. It has a role as a flavouring agent and a human metabolite. It is a volatile organic compound and a methyl ester. It is functionally related to a cyclohexanecarboxylic acid.

이름 및 식별자

우선 이름
Methyl cyclohexanecarboxylate
IUPAC
methyl cyclohexanecarboxylate
영어명
Methyl cyclohexanecarboxylate
분자식
C8H14O2
분자량
142.2

이름 및 동의어

Methyl cyclohexanecarboxylate4630-82-4Methyl cyclohexanoateHexahydrobenzoic acid methyl esterCYCLOHEXANECARBOXYLIC ACID, METHYL ESTERMethyl cyclohexylcarboxylateMethyl cyclohexylformateMethyl hexahydrobenzoatevanilla carboxylateFEMA No. 3568BRN 130635996144H696Q
이름 더 보기
ohexanecarboxyLRARECHEM AL BF 0002TIMTEC-BB SBB008423methylcyclohexanoateMethyl cyclohexaneca9-trihydroxyanthracene
Methyl ester of cyclohexanecarboxylic acidDTXSID9074303CHEBI:88845FEMA 3568RefChem:1113279225-050-2Cyclohexanecarboxylic Acid Methyl EsterC8H14O2

데이터베이스 식별자

CAS
4630-82-4
PubChem CID
20748
DTXSID
DTXSID9074303
ChEBI
CHEBI:88845
UNII
96144H696Q
EC Number
225-050-2
Nikkaji
J45.101K

물성

구조 계산 물성

XLogP
2.2
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
2
무거운 원자 수
10

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesDielectric constant
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.990-0.999
Flavoring AgentsEU Flavoring substances
Solubility · 2건

Insoluble in water; miscible in fat

Miscible at room temperature (in ethanol)

물리화학적 성질

끓는 점
183 °C · 183 °C(lit.)
밀도
0.995 g/mL · 0.995 g/mL at 25 °C(lit.)
굴절률
20 · n20/D 1.443(lit.)
FEMA
3568 · 3568 | METHYL CYCLOHEXANECARBOXYLATE
인화점
140 °F · 140 °F
저장 조건
Sealed in dry,Room Temperature

화학적 성질

Methyl cyclohexanecarboxylate has a cheese-like odor

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 8.3% (11 of 133) of reports.

Warning

H226 (91.7%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 133 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: Cyclohexanecarboxylic acid, methyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Cyclohexanecarboxylic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Sigma-Aldrich MSDS] See Cyclohexanecarboxylic acid.
Hazard Classes and CategoriesFlam. Liq. 3 (91.7%)

안전 데이터

wgk
2
rtecs
GU8599000
ridadr
UN 3272 3/PG 3
HS 번호
29162090
risk_code
36/37/38
safety_code
24/25

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

UsesUsed as a flavoring agent; [FDA]
Use Classification · 3건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

응용 분야 · 3건

개요Methyl cyclohexanecarboxylate has a cheese-like odor.

출처Reported found in Bourbon vanilla.

용도Methyl cyclohexanecarboxylate may be used in chemical synthesis studies.

제조 방법

Prepared in 65% overall yield from a two-step procedure starting with readily available chlorocyclohexane.

상·하류 제품 정보

공급사50 곳

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