기본 정보
- 표준 SMILES
CC(C)C(=O)OCc1ccccc1- InChIKey
UIKJRDSCEYGECG-UHFFFAOYSA-N- 분자식
- C11H14O2
- 평균 분자량
- 178.23 g/mol
- 단동위원소 질량
- 178.09937969
개요
Phenylmethyl 2-methylpropanoate is a carboxylic ester. It is functionally related to a benzyl alcohol.
이름 및 식별자
- 우선 이름
- Benzyl isobutyrate
- IUPAC
- benzyl 2-methylpropanoate
- 영어명
- Benzyl isobutyrate
- 분자식
- C11H14O2
- 분자량
- 178.23
이름 및 동의어
Benzyl isobutyrate103-28-6Benzyl 2-methylpropanoatePhenylmethyl 2-methylpropanoateBenzyl isobutanoatePropanoic acid, 2-methyl-, phenylmethyl esterISOBUTYRIC ACID, BENZYL ESTERBenzyl 2-methylpropionateBenzyl 2-methyl propionateBenzylester kyseliny isomaselneFEMA No. 2141MFCD00048315
이름 더 보기
FEMA 2141BenzylisobutyratIsobutyric acid bBenzylIsobutyrate>Benzyl isobutyrate, 98+%Benzyl isobutyrate, ≥97%
DTXSID6047602P98PE45V9MNSC-46112NSC-406201WLN: 1Y1 & VO1RBenzyl isobutyrate (natural)EINECS 203-095-9NSC 406201
데이터베이스 식별자
- CAS
103-28-6- PubChem CID
- 7646
- DTXSID
DTXSID6047602- ChEMBL
CHEMBL3561355- ChEBI
CHEBI:173823- UNII
- P98PE45V9M
- EC Number
- 203-095-9
- Nikkaji
- J36.998E
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 157
실험 및 물리화학적 성질
SpringerMaterials PropertiesOptical coefficient
FragrancesFragrance Ingredient (Benzyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.000-1.006
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water and glycerin, soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
229.00 to 230.00 °C. @ 760.00 mm Hg
229 °C
Refractive Index1.488-1.492
Physical Description
Liquid
colourless liquid with a fresh, fruity-floral odour
물리화학적 성질
- 끓는 점
- 238 °C · 238 °C(lit.)
- 밀도
- 1.003 g/mL · 1.003 g/mL at 25 °C(lit.)
- 증기압
- 5.7 Pa · 5.7Pa at 25℃
- FEMA
- 2141 · 2141 | BENZYL ISOBUTYRATE
- 굴절률
- 20 · n20/D 1.49(lit.)
- 인화점
- 138 °F · 138 °F
- 저장 조건
- Store at room temperature, keep dry and cool
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- 냄새
- 100 %에서 · 100.00%에서. 자스민 오일리 프루티 스위트 로즈 트로피칼
- 냄새 유형
- 꽃향기
- 생물학적 소스
- synthetic
- 수용성
- 989.48 mg/L · 989.48mg/L at 25℃
- JECFA Number
- 844 · 844
- BRN
- 1869299 · 1869299
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- InChI
- 1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
- InChIKey
- UIKJRDSCEYGECG-UHFFFAOYSA-N
- SMILES
- CC(C)C(=O)OCc1ccccc1
- LogP
- 2.99 at · 2.99 at 25℃
- NIST
- 2 · Propanoic acid, 2-methyl-, phenylmethyl ester(103-28-6)
- EPA
- 2 · Propanoic acid, 2-methyl-, phenylmethyl ester (103-28-6)
화학적 성질
Benzyl isobutyrate has a fresh, floral, somewhat jasmine-like, fruity odor and sweet, strawberry-like taste.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 96% (1604 of 1670) of all reports.
Not Classified
Aggregated GHS information provided per 1670 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, phenylmethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Cease Manufacture Update: 08-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18591
Propanoic acid, 2-methyl-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, phenylmethyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- NQ4550000
- ridadr
- UN 3272 3/PG 3
- 독성
- The acute oral LD50 in rats was found to be 2850 mg/kg. The acute dermal LD50 was reported to be > 5 ml/kg in the rabbit
- HS 번호
- 29156000
- risk_code
- 10
- safety_code
- 16-24/25
- 기존화학 물질
- KE-02811
- Hazard Classifications
- Flam. Liq. 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, phenylmethyl ester: ACTIVE
응용 분야
출처Reported found in mint, spearmint, beer, cherimoya (Annona cherimolia Mill.) and Passiflora edulis hybrid juice.
용도Useful in fruity-spicy-herbaceous fragrance types, in Gardenia, Jasmin, Rose bases, etc., in trace amounts or in higher concentration if used as a modifier for Benzyl acetate. Occasionally used in flavour compositions, mainly in imitation Banana, Raspberry, Strawberry, and in “Tutti-frutti” flavour. Concentrations are usually about 25 ppm in the finished product.
제조 방법
May be prepared from benzyl alcohol and isobutyric acid, by the action of aluminum ethylate on a mixture of benzyl and butyric aldehydes.
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