기본 정보
- CAS
38432-58-5- 표준 SMILES
CC(=O)CC(=O)OCc1ccccc1- InChIKey
WOFAGNLBCJWEOE-UHFFFAOYSA-N- 분자식
- C11H12O3
- 평균 분자량
- 192.21 g/mol
- 단동위원소 질량
- 192.07864424
개요
Benzyl acetoacetate is a carboxylic ester. It is functionally related to a benzyl alcohol.
이름 및 식별자
- 우선 이름
- Benzyl acetoacetate
- IUPAC
- benzyl 3-oxobutanoate
- 현지명
- 아세토아세트산벤질에스테르
- 영어명
- Benzyl Acetoacetate
- 분자식
- C11H12O3
- 분자량
- 192.21
이름 및 동의어
Benzyl acetoacetateBenzyl 3-oxobutanoate5396-89-4Acetoacetic acid benzyl esterBenzyl acetylacetateAcetoacetic acid, benzyl esterPhenylmethyl 3-oxobutanoateButanoic acid, 3-oxo-, phenylmethyl esterAC-benzylBenzyl beta-ketobutyrateFEMA No. 2136UNII-F9S0XGV18X
이름 더 보기
아세토아세트산벤질에스테르아세토아세트산 벤질Benzyl 3-oxobutyrateBenzylacetoacetatBENZYL2-OXOBUTANOATEBenzyl3-oxobutanoate
NSC 4391F9S0XGV18XNSC-4391EINECS 226-416-4AI3-06229DTXSID8063834FEMA 2136WOFAGNLBCJWEOE-UHFFFAOYSA-
데이터베이스 식별자
- CAS
38432-58-5、5396-89-4- PubChem CID
- 142266
- DTXSID
DTXSID8063834- ChEBI
CHEBI:173928- UNII
- F9S0XGV18X
- EC Number
- 226-416-4
- Nikkaji
- J103.932F
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 205
실험 및 물리화학적 성질
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.112-1.120
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
156.00 to 159.00 °C. @ 10.00 mm Hg
249 °C
Melting Point162.00 to 164.00 °C. @ 16.00 mm Hg
Refractive Index1.498-1.520
Physical Descriptioncolourless oily liquid with a balsamic, herbaceous, fruity odour
물리화학적 성질
- 끓는 점
- 156 · 156-159 °C10 mm Hg(lit.)
- 밀도
- 1.112 g/mL · 1.112 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.512(lit.)
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 58.4% (174 of 298) of all reports.
H412 (38.9%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 298 reports by companies from 7 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanoic acid, 3-oxo-, phenylmethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 15-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19743
Butanoic acid, 3-oxo-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAquatic Chronic 3 (38.9%)
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- HS 번호
- 29183000
- safety_code
- 24/25
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
Use Classification
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, 3-oxo-, phenylmethyl ester: ACTIVE
응용 분야
출처Reported found in litchi (Litchi sinensis Sonn.).
용도Benzyl acetoacetate (AAbenzyl) is chemical intermediate used for the syntheses of different organic chemicals Product Data Sheet
일반 설명Benzyl acetoacetate undergoes asymmetric bioreduction to form benzyl (S)-(+)-3-hydroxybutyrate in the presence of Candida schatavii strain MY 1831.
제조 방법
By heating ethyl acetoacetate and benzyl alcohol to 160°C.
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