Ethyl alpha-benzylacetoacetate

HCID 246929CAS 620-79-1
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CCOC(=O)C(Cc1ccccc1)C(C)=O
InChIKey
XDWQYMXQMNUWID-UHFFFAOYSA-N
분자식
C13H16O3
평균 분자량
220.26 g/mol
단동위원소 질량
220.10994437

개요

Ethyl 2-benzylacetoacetate is an oxo carboxylic acid.

이름 및 식별자

우선 이름
Ethyl alpha-benzylacetoacetate
IUPAC
ethyl 2-benzyl-3-oxobutanoate
영어명
Ethyl 2-benzylacetoacetate
분자식
C13H16O3
분자량
220.27

이름 및 동의어

Ethyl 2-benzylacetoacetate620-79-1Ethyl 2-acetyl-3-phenylpropionatespicy acetoacetateEthyl alpha-benzylacetoacetateEthyl benzyl acetoacetateEthyl .alpha.-benzylacetoacetateEthyl 3-oxo-2-benzylbutanoateEthyl benzylacetoacetateFEMA No. 2416Ethyl alpha-acetylhydrocinnamateEthyl .alpha.-acetylhydrocinnamate
이름 더 보기
FEMA 2416NSC 60581Ethyl-a-benzylacetoacetateEthyl 2-benzylacetylacetateEthyl a-AcetylhydrocinnamateEthyl α-AcetylhydrocinnaMateETHYL 2-BENZYL-3-OXOBUTANOATE
Ethyl 2-acetyldihydrocinnamate7K3AI5O6H2ethyl 2-acetyl-3-phenylpropanoateEthyl alpha-acetylbenzenepropanoateHydrocinnamic acid, alpha-acetyl-, ethyl esterEINECS 210-651-4NSC-60581Benzenepropanoic acid, alpha-acetyl-, ethyl ester

데이터베이스 식별자

CAS
620-79-1
PubChem CID
246929
DTXSID
DTXSID00862307
ChEBI
CHEBI:168288
UNII
7K3AI5O6H2
EC Number
210-651-4
Nikkaji
J6.826H

물성

구조 계산 물성

XLogP
2.5
극성 표면적
43.4 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
6
무거운 원자 수
16

실험 및 물리화학적 성질

LogP · 2건

2.52

2.52

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.033-1.037
Flavoring AgentsEU Flavoring substances
Solubility · 2건

insoluble in water; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

Boiling Point · 2건

276.00 °C. @ 760.00 mm Hg

276 °C; 164 °C (18 mm Hg)

물리화학적 성질

끓는 점
276 °C · 276 °C (lit.)
밀도
1.036 g/mL · 1.036 g/mL at 25 °C (lit.)
굴절률
20 · n20/D 1.5(lit.)
FEMA
2416 · 2416 | ETHYL 2-ACETYL-3-PHENYLPROPIONATE
인화점
230 °F · >230 °F
저장 조건
-20 °C · -20°C Freezer

화학적 성질

Light Yellow Liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: Benzenepropanoic acid, .alpha.-acetyl-, ethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

Benzenepropanoic acid, .alpha.-acetyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk
3
HS 번호
29183000
hazard_code
Xi
safety_code
24/25
스토리지 클래스
12 - Non Combustible Liquids

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

Use Classification · 5건

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

응용 분야

용도Ethyl 2-benzylacetoacetate is used as a flavoring agent.

제조 방법

By reacting benzyl chloride over hot sodium acetoacetate.

상·하류 제품 정보

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
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]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]

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