Methyl 3-phenylpropionate
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기본 정보
- CAS
103-25-3- 표준 SMILES
COC(=O)CCc1ccccc1- InChIKey
RPUSRLKKXPQSGP-UHFFFAOYSA-N- 분자식
- C10H12O2
- 평균 분자량
- 164.2 g/mol
- 단동위원소 질량
- 164.08372962
개요
Methyl 3-phenylpropanoate is a methyl ester resulting from the formal condensation of the carboxy group of 3-phenylpropionic acid with methanol. It has a role as a volatile oil component, a flavouring agent and a human metabolite. It is a member of benzenes and a methyl ester. It is functionally related to a 3-phenylpropionic acid.
이름 및 식별자
- 우선 이름
- Methyl 3-phenylpropionate
- IUPAC
- methyl 3-phenylpropanoate
- 영어명
- 3-Phenylpropionic acid methyl ester
- 분자식
- C10H12O2
- 분자량
- 164.2
이름 및 동의어
Methyl 3-phenylpropionateMethyl 3-phenylpropanoateBenzenepropanoic acid, methyl esterMethyl hydrocinnamate3-Phenylpropanoic acid methyl esterFEMA No. 2741METHYL PHENYLPROPIONATEEINECS 203-092-2UNII-111LC1GI10Dihydromethyl cinnamateFEMA 2741111LC1GI10
이름 더 보기
ASISCHEM D133823-phenylbutanoateMethyl benzenepropanMethyl 3-PhenylpropionMethyl dihydrocinnamate
NSC 10128NSC-10128Methyl (3-phenyI) propanoateAI3-02453DTXSID2059271METHYL 3-PHENYLPROPIONATE [FHFI]Methyl ester of .beta.-Phenylpropionic acidRefChem:157532
데이터베이스 식별자
- CAS
103-25-3- PubChem CID
- 7643
- DTXSID
DTXSID2059271- ChEMBL
CHEMBL2252087- ChEBI
CHEBI:89875- UNII
- 111LC1GI10
- EC Number
- 203-092-2
- Nikkaji
- J45.126F
물성
구조 계산 물성보충 중
- XLogP
- 2.3
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 137
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesSurface tension
LogP
2.32
2.32
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.037-1.045
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water
miscible (in ethanol)
Boiling Point
91.00 to 92.00 °C. @ 4.00 mm Hg
238-239 °C
Refractive Index1.499-1.505
Physical Description
Liquid
Colourless liquid, powerful, fruity-winey floral sweet odour
물리화학적 성질
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 99.6% (235 of 236) of all reports.
Not Classified
Aggregated GHS information provided per 236 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Benzenepropanoic acid, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenepropanoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- HS 번호
- 29163990
- safety_code
- 24/25
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzenepropanoic acid, methyl ester: ACTIVE
응용 분야
개요Methyl 3-phenylpropionate has a strong floral-fruity odor. May be prepared by reduction of methyl cinnamate in methanol solution with hydrogen and Ni under pressure.
출처Reported found in tabasco peppers, grapes, rhubarb, soursop and basil
제조 방법
By reduction of methyl cinnamate in methanol solution with hydrogen and Ni under pressure
상·하류 제품 정보
상류 원료
하류 제품
관련 반응
41건
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