Phenethyl butyrate

HCID 7658CAS 103-52-6
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기본 정보

표준 SMILES
CCCC(=O)OCCc1ccccc1
InChIKey
WFNDDSQUKATKNX-UHFFFAOYSA-N
분자식
C12H16O2
평균 분자량
192.25 g/mol
단동위원소 질량
192.11502975

개요

Phenethyl butyrate is the butanoate ester of 2-phenylethanol. It has a role as a metabolite. It is functionally related to a 2-phenylethanol.

이름 및 식별자

우선 이름
Phenethyl butyrate
IUPAC
2-phenylethyl butanoate
영어명
Phenethyl butyrate
분자식
C12H16O2
분자량
192.25

이름 및 동의어

Phenethyl butyrate103-52-62-Phenylethyl butanoatePhenylethyl butyrateButanoic acid, 2-phenylethyl ester2-Phenethyl butanoateBenzylcarbinyl butyratePhenethyl butanoate2-Phenylethyl butyrateBUTYRIC ACID, PHENETHYL ESTERbeta-Phenethyl n-butanoateFEMA No. 2861
이름 더 보기
2-Phenethyl butyrateFEMA 2861Phenethylbutyrat2-phenethylbutanoate
DTXSID6047604beta-Phenylethyl butyrateMFCD00048718.beta.-Phenylethyl butyrate02E08ZN98RNSC-1271NSC-406207Phenethyl butyrate (natural)

데이터베이스 식별자

CAS
103-52-6
PubChem CID
7658
DTXSID
DTXSID6047604
ChEMBL
CHEMBL3187974
ChEBI
CHEBI:87413
UNII
02E08ZN98R
EC Number
203-119-8
Nikkaji
J77.613K

물성

구조 계산 물성

XLogP
3.1
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
6
무거운 원자 수
14

실험 및 물리화학적 성질

FragrancesFragrance Ingredient (Phenethyl butyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.991-0.994
Flavoring AgentsEU Flavoring substances
Solubility · 3건

very slightly

Insoluble in water; soluble in oils

Miscible at room temperature (in ethanol)

Boiling Point · 2건

238.00 °C. @ 760.00 mm Hg

238 °C

물리화학적 성질

끓는 점
260 °C · 260 °C (lit.)
밀도
0.994 g/mL · 0.994 g/mL at 25 °C (lit.)
증기압
11.45 Pa · 11.45Pa at 25℃
굴절률
20 · n20/D 1.49(lit.)
FEMA
2861 · 2861 | PHENETHYL BUTYRATE
인화점
230 °F · >230 °F

화학적 성질

Phenethyl butyrate has a rose-like fragrance and a sweet taste, suggestive of honey. It is not as stable as the isobutyrate. This compound is also reported as having a strawberry, grape, sweet, floral aroma.

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 100% (1538 of 1538) of all reports.

Not Classified

Aggregated GHS information provided per 1538 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 4건

Chemical: Butanoic acid, 2-phenylethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

REACH registered substance: Phenethyl butyrate (EC: 203-119-8)

Butanoic acid, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Butanoic acid, 2-phenylethyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
ET5956200
스토리지 클래스
10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

Use Classification · 5건

Fragrance Ingredients

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

General Manufacturing InformationButanoic acid, 2-phenylethyl ester: ACTIVE
응용 분야 · 1건

출처Reported found in passion fruit, grapes, strawberry, peppermint oil, mint, beer, cognac, rum, sherry, white wine, yellow passion fruit juice, apple brandy, mountain papaya, lamb’s lettuce, Scotch spearmint oil, Camembert cheese, blue cheese, cider, wine and mango.

제조 방법

By esterification of phenylethyl alcohol with n-butyric acid.

상·하류 제품 정보

공급사50 곳

南通润丰石油化工有限公司66017690 19952660367 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

추가 설명

정의ChEBI: The butanoate ester of 2-phenylethanol.

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