alpha-Methylbenzyl butyrate

HCID 570574CAS 3460-44-4
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CCCC(=O)OC(C)c1ccccc1
InChIKey
GGKADXREVJTZMF-UHFFFAOYSA-N
분자식
C12H16O2
평균 분자량
192.25 g/mol
단동위원소 질량
192.11502975

개요

1-Phenylethyl butyrate is a carboxylic ester. It is functionally related to a benzyl alcohol.

이름 및 식별자

우선 이름
alpha-Methylbenzyl butyrate
IUPAC
1-phenylethyl butanoate
영어명
FEMA 2686
분자식
C12H16O2
분자량
192.25

이름 및 동의어

3460-44-41-Phenylethyl butanoate1-Phenylethyl butyratealpha-Methylbenzyl butyrateStyralyl butyrateButanoic acid, 1-phenylethyl esterMethylphenylcarbinyl butyrateFEMA No. 2686alpha-Phenethyl butyrateUNII-NP1Z2SN9NPNP1Z2SN9NP1-Phenyl-1-ethyl butanoate
이름 더 보기
FEMA 2686STYRALLYL BUTYRATEStyralyl blityrate1-phenylethylbutyratea-methylbenzylbutyrateMETHYL BENZYL BUTYRATEα-Methylbenzyl butyrate
.alpha.-Methylbenzyl butyrateEINECS 222-409-5Butyric acid, alpha-methylbenzyl esterButyric acid, .alpha.-methylbenzyl esterDTXSID00863177.ALPHA.-PHENETHYL BUTYRATE.ALPHA.-METHYLBENZYL BUTYRATE [FHFI]RefChem:111314

데이터베이스 식별자

CAS
3460-44-4
PubChem CID
570574
DTXSID
DTXSID00863177
ChEBI
CHEBI:179914
UNII
NP1Z2SN9NP
EC Number
222-409-5
Nikkaji
J155.064K

물성

구조 계산 물성

XLogP
2.8
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
5
무거운 원자 수
14

실험 및 물리화학적 성질

FragrancesFragrance Ingredient (alpha-Methylbenzyl butyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.977-0.997
Flavoring AgentsEU Flavoring substances
Solubility · 2건

insoluble in water; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

Boiling Point83-84 °C (3 mm Hg)

물리화학적 성질

끓는 점
83 · 83-84 °C3 mm Hg(lit.)
밀도
0.99 g/mL · 0.99 g/mL at 25 °C(lit.)
굴절률
20 · n20/D 1.487(lit.)
FEMA
2686 · 2686 | ALPHA-METHYLBENZYL BUTYRATE
인화점
229 °F · 229 °F
냄새
100 %에서 · 100.00%에서. 달콤한 과일향 베리 과즙이 풍부한 흙향 꽃무늬 자스민

화학적 성질

α-Methylbenzyl butyrate has a fruital–floral, jasmine-like odor and an apricot/apple-like flavor notes.

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.

Not Classified

Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: Butanoic acid, 1-phenylethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

Butanoic acid, 1-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Butanoic acid, 1-phenylethyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified

안전 데이터

wgk
3
스토리지 클래스
10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

응용 분야 · 1건

개요α-Methylbenzyl butyrate has a fruital-floral, jasmine-like odor and apricot/apple-like flavor notes. May be prepared from methylphenylcarbinol and n-butyric acid by esterification.A sibirica oil is obtained by steam distillation of the needles and twigs of Siberian fir. The oil is an almost colorless to very slightly yellow liquid with a fragrant, pine-like odor and pungent taste.

제조 방법

From methylphenylcarbinol and n-butyric acid by esterification.

상·하류 제품 정보

공급사33 곳

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [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]
上海弘顺生物科技有限公司15901914505 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

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