Methyl 3-phenylpropionate (HCID 7643)

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 물성

XLogP: 2.3
극성 표면적: 26.3 Å²
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 · 2건

2.32

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

Density1.037-1.045

Flavoring AgentsEU Flavoring substances

물리화학적 성질

녹는점: 142 · 142-145 °C
끓는 점: 91 · 91-92 °C4 mm Hg(lit.)
밀도: 1.043 g/mL · 1.043 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.502(lit.)
FEMA: 2741 · 2741 | METHYL 3-PHENYLPROPIONATE
인화점: 212 °F · 212 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 기름
색상: 무색~담황색
냄새: 100 %에서 · 100.00%에서. 꿀 과일 와인 발삼 꽃
냄새 유형: 꿀
수용성: 클로로포름에 용해됩니다. 물에 불용성.
JECFA Number: 643 · 643
BRN: 1909591 · 1909591
화장품 원료 기능: 향수
InChIKey: RPUSRLKKXPQSGP-UHFFFAOYSA-N
LogP: 2.26 · 2.26
NIST: 3 · 3-Phenylpropanoic acid methyl ester(103-25-3)
EPA: Benzenepropanoic acid, methyl ester (103-25-3)

화학적 성질

Clear light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 3건

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 · 3건

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 · 3건

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