기본 정보
- CAS
1215077-49-8- 표준 SMILES
COC(=O)C1CCCCC1- InChIKey
ZQWPRMPSCMSAJU-UHFFFAOYSA-N- 분자식
- C8H14O2
- 평균 분자량
- 142.2 g/mol
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
- Cyclohexanecarboxylic Acid Methyl Ester-d11
- 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
Cyclohexanecarboxylic Acid Methyl Ester-d11
Methyl ester of cyclohexanecarboxylic acidDTXSID9074303CHEBI:88845FEMA 3568RefChem:1113279225-050-2Cyclohexanecarboxylic Acid Methyl EsterC8H14O2
데이터베이스 식별자
- CAS
1215077-49-8- 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
- 형식 전하
- 0
- 복잡도
- 114
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
Insoluble in water; miscible in fat
Miscible at room temperature (in ethanol)
Boiling Point
183.00 °C. @ 760.00 mm Hg
183 °C
Refractive Index1.439-1.447
Physical Description
Clear colorless liquid; [Sigma-Aldrich MSDS]
Clear, colourless liquid; cheese-like odour
물리화학적 성질
- 용해도
- 디클로로메탄 또는 에틸 아세테이트에 용해됨
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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%)
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
응용 분야
용도Isotope labelled analog of Cyclohexanecarboxylic Acid Methyl Ester (C984010), an odorant found in virgin olive oil and green olives
상·하류 제품 정보
상류 원료
공급사3 곳
凯试（上海）科技有限公司021-50135380 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
南京世洲生物科技有限公司17301488900 · [email protected]
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