기본 정보
- CAS
5452-07-3- 표준 SMILES
CC(C)CC(=O)OCCCc1ccccc1- InChIKey
LBNFCOMOXOWXCD-UHFFFAOYSA-N- 분자식
- C14H20O2
- 평균 분자량
- 220.31 g/mol
- 단동위원소 질량
- 220.14632988
개요
3-Phenylpropyl isovalerate is a fatty acid ester.
이름 및 식별자
- 우선 이름
- 3-Phenylpropyl isovalerate
- IUPAC
- 3-phenylpropyl 3-methylbutanoate
- 영어명
- FEMA 2899
- 분자식
- C14H20O2
- 분자량
- 220.31
이름 및 동의어
3-Phenylpropyl isovalerate3-Phenylpropyl 3-methylbutanoate5452-07-3Hydrocinnamyl isovalerate3-Phenylpropyl isopentanoateButanoic acid, 3-methyl-, 3-phenylpropyl ester9UT5Q9TKW9FEMA No. 2899Hydrocinnamyl 3-methylbutanoateNSC-219013-Phenylpropyl isovalerianateDTXSID50202931
이름 더 보기
FEMA 2899PHENYL-3-PROPYL-ISO-VALERATE3-Phenylpropyl-β-methylbutyrate3-PHENYLPROPYL ISOVALERATE 99+%Isovaleric acid, 3-phenylpropyl ester3-Methylbutyric acid 3-phenylpropyl ester3-Methylbutanoic acid 3-phenylpropyl ester
EINECS 226-692-6NSC 21901Phenylpropyl 3-methylbutanoate, beta-3-PHENYLPROPYL ISOVALERATE [FHFI]RefChem:504983DTXCID80125422226-692-61297527
데이터베이스 식별자
- CAS
5452-07-3- PubChem CID
- 62578
- DTXSID
DTXSID50202931- ChEBI
CHEBI:191497
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 193
실험 및 물리화학적 성질
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.962-0.971
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
280.00 to 285.00 °C. @ 760.00 mm Hg
280 °C
Refractive Index1.482-1.489
Physical DescriptionColourless liquid, strawberry-prune-plum-like odour
물리화학적 성질
- 끓는 점
- 285 °C · 285 °C(lit.)
- 밀도
- 0.98 g/mL · 0.98 g/mL at 25 °C(lit.)
- FEMA
- 2899 · 2899 | 3-PHENYLPROPYL ISOVALERATE
- 굴절률
- 20 · n20/D 1.484(lit.)
- 인화점
- 230 °F · >230 °F
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, 3-phenylpropyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 3-methyl-, 3-phenylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, 3-phenylpropyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 3
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
제조 방법
May be prepared by esterification of phenylpropyl alcohol with isovaleric acid.
공급사11 곳
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
吉良化学21-62165282 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…