기본 정보
- CAS
102-19-2- 표준 SMILES
CC(C)CCOC(=O)Cc1ccccc1- InChIKey
QWBQBUWZZBUFHN-UHFFFAOYSA-N- 분자식
- C13H18O2
- 평균 분자량
- 206.28 g/mol
- 단동위원소 질량
- 206.13067982
개요
3-Methylbutyl phenylacetate is a member of benzenes.
이름 및 식별자
- 우선 이름
- Isoamyl phenylacetate
- IUPAC
- 3-methylbutyl 2-phenylacetate
- 영어명
- Isopentyl phenylacetate
- 분자식
- C13H18O2
- 분자량
- 206.28
이름 및 동의어
Isoamyl phenylacetate102-19-2Isopentyl phenylacetateBenzeneacetic acid, 3-methylbutyl ester3-Methylbutyl phenylacetate3-methylbutyl 2-phenylacetateIsoamyl alpha-toluateFEMA No. 2081isoamyl phenyl acetateNSC 60582UNII-E5RHQ50DDCE5RHQ50DDC
이름 더 보기
isopentylAMYL PHENYL ACETATEMETHYL BUTYL PHENYL ACETATEPHENYLACETIC ACID ISOAMYL ESTERISOAMYL-PHENYLACETATIsopentylphenylacetat
EINECS 203-012-6BRN 1951778iso-Amyl phenylacetateAI3-36555NSC-60582DTXSID2044501FEMA 2081ISOAMYL PHENYLACETATE [FHFI]
데이터베이스 식별자
- CAS
102-19-2- PubChem CID
- 7600
- DTXSID
DTXSID2044501- ChEBI
CHEBI:191542- UNII
- E5RHQ50DDC
- EC Number
- 203-012-6
- Nikkaji
- J2.847I
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 (Isoamyl phenylacetate) -> IFRA transparency List
LogP3.870
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.975-0.981
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
1 mL in 1 mL 95% ethanol (in ethanol)
Boiling Point
268.00 °C. @ 760.00 mm Hg
268 °C
Refractive Index1.483-1.490
Physical Description
Liquid
Colourless liquid; sweet musky animal odour with fruity balsamic undertone reminiscent of fresh cocoa beans
물리화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 97.1% (1598 of 1646) of all reports.
Not Classified
Aggregated GHS information provided per 1646 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Benzeneacetic acid, 3-methylbutyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetic acid, 3-methylbutyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzeneacetic acid, 3-methylbutyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 28-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17466
Benzeneacetic acid, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzeneacetic acid, 3-methylbutyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- AJ2945000
- HS 번호
- 2915.90.2000
- risk_code
- 38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- KE-02152
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
U.S. Production2021: 162 lb
Consumer UsesFragrance
Household ProductsInformation on 4 consumer products that contain Isopentyl phenylacetateââ¬Â¨ in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzeneacetic acid, 3-methylbutyl ester: ACTIVE
응용 분야
개요Isoamyl phenylacetate has a sweet, pleasant odor reminiscent of cocoa with a slight birch-tar undertone. May be prepared by esterification of phenylacetic acid with isoamyl alcohol in the presence of concentrated sulfuric acid; by heating benzyl nitrile and isoamyl alcohol in the presence of excess concentrated H2S04.
출처Reported found in peppermint oil.
용도Used in Carnation and other perfume compositions for its sweetness, fruity, almost rosy notes, delicate floralness and good performance in talcum and other functional products. Finds extensive use in flavor compositions for imitation Butter, Chocolate, Cocoa, Honey, Licorice, Peach, etc. With traces of Castoreum, il introduces interesting effects in Cocoa, and Anethole gives naturalness to Licorice flavoring. Due to its high boiling point, it performs excellently in baked goods.
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