기본 정보
- CAS
7775-39-5- 표준 SMILES
CC(C)C(=O)OC(C)c1ccccc1- InChIKey
JZCCYSDOUYQZMW-UHFFFAOYSA-N- 분자식
- C12H16O2
- 평균 분자량
- 192.25 g/mol
- 단동위원소 질량
- 192.11502975
개요
1-Phenylethyl isobutyrate is a carboxylic ester. It is functionally related to a benzyl alcohol.
이름 및 식별자
- 우선 이름
- 1-Phenylethyl 2-methylpropanoate
- IUPAC
- 1-phenylethyl 2-methylpropanoate
- 영어명
- FEMA 2687
- 분자식
- C12H16O2
- 분자량
- 192.25
이름 및 동의어
7775-39-51-phenylethyl 2-methylpropanoatePropanoic acid, 2-methyl-, 1-phenylethyl esteralpha-Methylbenzyl isobutyrateK9REG8PIWPFEMA No. 2687Methylphenylcarbinyl isobutyratealpha-Methylbenzyl 2-methylpropanoateIsobutyric acid, alpha-methylbenzyl esterDTXSID50864119RefChem:555863DTXCID80812668
이름 더 보기
Styrallyliso-butyrate1-phenylethylisobutyrateα-Methylbenzyl isobutyrateALPHA-METHYLBENZYLISOBUTYRATEIsobutyric acid 1-phenylethyl esterIsobutyric acid α-methylbenzyl ester2-methyl-propanoicaci1-phenylethylester2-Methylpropanoic acid 1-phenylethyl ester
1-Phenylethyl isobutyrateStyralyl isobutyrateUNII-K9REG8PIWP1-Phenyl-1-ethyl isobutyrateFEMA 2687EINECS 231-894-21-Phenyl-1-ethyl 2-methylpropanoateisobutyric acid 1-phenyl-ethyl ester
데이터베이스 식별자
- CAS
7775-39-5- PubChem CID
- 569214
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
- 4
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 181
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (alpha-Methylbenzyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.977-0.983
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point219 °C; 80 °C (3 mm Hg)
Refractive Index1.480-1.486
Physical Descriptioncolourless oily liquid with a sweet, floral-green odour
물리화학적 성질
- 끓는 점
- 243.1 · 243.1±9.0 °C(Predicted)
- 밀도
- 0.996 · 0.996±0.06 g/cm3(Predicted)
- FEMA
- 2687 · 2687 | ALPHA-METHYLBENZYL ISOBUTYRATE
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 100% (91 of 91) of all reports.
Not Classified
Aggregated GHS information provided per 91 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 1-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Propanoic acid, 2-methyl-, 1-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- WGK 3
- tsca
- TSCA listed
- 스토리지 클래스
- 10 - Combustible 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-, 1-phenylethyl ester: ACTIVE
응용 분야
개요α-Methylbenzyl isobutyrate has a jasmine-like, floral odor. May be prepared by esterification (under azeotropic conditions) of methylphenylcarbinol with isobutyric acid.
출처Reported found in apple, beer, cocoa, grape, grape brandy, passion fruit, rum, sake, strawberry, whiskey and wine.
제조 방법
By esterification (under azeotropic conditions) of methylphenylcarbinol with isobutryic acid.
공급사22 곳
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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