기본 정보
- CAS
140-26-1- 표준 SMILES
CC(C)CC(=O)OCCc1ccccc1- InChIKey
JIMGVOCOYZFDKB-UHFFFAOYSA-N- 분자식
- C13H18O2
- 평균 분자량
- 206.28 g/mol
- 단동위원소 질량
- 206.13067981
개요
phenethyl isovalerate has been reported in Heracleum dissectum, Matricaria discoidea, and other organisms with data available.
이름 및 식별자
- 우선 이름
- Phenylethyl isovalerate
- IUPAC
- 2-phenylethyl 3-methylbutanoate
- 영어명
- FEMA 2871
- 분자식
- C13H18O2
- 분자량
- 206.28
이름 및 동의어
140-26-1Phenethyl isovaleratePhenylethyl isovalerateButanoic acid, 3-methyl-, 2-phenylethyl esterISOVALERIC ACID, PHENETHYL ESTERPhenylethyl 3-methylbutyrateFEMA No. 2871K86JE60K0LNSC-21899DTXSID2059693RefChem:172673DTXCID3034539
이름 더 보기
FEMA 2871PhenethylisovaleratPhenethyl isopentanoatePhenethyl3-methylbutyratePHENYLETHYL ISOPENTANOATEB-PHENYLETHYL ISOVALERATE
205-406-32-Phenylethyl 3-methylbutanoatephenethyl 3-methylbutanoate2-Phenylethyl isovaleratePhenethyl isovalerianate2-Phenylethyl 3-methylbutirateBenzylcarbinyl isovaleratePhenethyl 3-methylbutyrate
데이터베이스 식별자
- CAS
140-26-1- PubChem CID
- 8792
- DTXSID
DTXSID2059693- UNII
- K86JE60K0L
- EC Number
- 205-406-3
- Nikkaji
- J94.653B
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 181
실험 및 물리화학적 성질
SpringerMaterials PropertiesSurface tension
FragrancesFragrance Ingredient (Phenethyl isovalerate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.973-0.976
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
1 mL in 3 ml 80% ethanol (in ethanol)
Boiling Point
263.00 to 264.00 °C. @ 760.00 mm Hg
263 °C
Refractive Index1.482-1.487
Physical DescriptionColourless to slighty yellow liquid; fruity or rose-like odour
물리화학적 성질
- 끓는 점
- 268 °C · 268 °C(lit.)
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 74.1% (326 of 440) of all reports.
H411 (25.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 440 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, 2-phenylethyl ester
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: Phenethyl isovalerate (EC: 205-406-3)
Butanoic acid, 3-methyl-, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, 2-phenylethyl ester: Human health tier I assessment
Hazard Classes and CategoriesAquatic Chronic 2 (25.9%)
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- NY1511500
- 독성
- LD50 orl-rat: 6220 mg/kg VPITAR 33(5),48,74
- HS 번호
- 29156000
- safety_code
- 24/25
- 기존화학 물질
- KE-28370
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, 3-methyl-, 2-phenylethyl ester: ACTIVE
응용 분야
출처Reported found in peppermint oil, spearmint oil, Scotch spearmint oil, beer, grape brandy, cognac, cider and lamb’s lettuce.
제조 방법
By esterification of phenethyl alcohol with isovaleric acid.
상·하류 제품 정보
상류 원료
공급사100 곳
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通润丰石油化工有限公司
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