메틸아세토아세트산에틸에스테르

Ethyl 2-methylacetoacetate

HCID 701CAS 609-14-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)C(C)C(C)=O
InChIKey: FNENWZWNOPCZGK-UHFFFAOYSA-N
분자식: C7H12O3
평균 분자량: 144.17 g/mol
단동위원소 질량: 144.07864424

개요

structure in first source

이름 및 식별자

우선 이름: Ethyl 2-methylacetoacetate
IUPAC: ethyl 2-methyl-3-oxobutanoate
현지명: 메틸아세토아세트산에틸에스테르
영어명: Ethyl 2-methylacetoacetate
분자식: C7H12O3
분자량: 144.17

이름 및 동의어

Ethyl 2-methylacetoacetateEthyl 2-methyl-3-oxobutanoate609-14-3Ethyl 2-acetylpropionateEthyl methylacetoacetateEthyl 2-methyl-3-oxobutyrateButanoic acid, 2-methyl-3-oxo-, ethyl esterEthyl alpha-methylacetylacetateNE9WOZ20JEEthyl alpha-acetylpropionateAcetoacetic acid, 2-methyl-, ethyl esteralpha-Methylacetoacetic ester

이름 더 보기

메틸아세토아세트산에틸에스테르에틸 2-메틸아세토아세트산2-MethylacetoacetateEthyl 2-methylacetacetateNSC 1102Ethyl 2-acetylpropanoateETHYL 2-METHYL-AETACETATE

NSC-1102RefChem:921256210-179-9Ethyl-2-methyl acetoacetateEthyl2-methylacetoacetate2-Methylacetoacetic acid ethyl esterMFCD000091642-methyl-3-oxobutanoic acid ethyl ester

데이터베이스 식별자

CAS: 609-14-3
PubChem CID: 701
DTXSID: DTXSID2033493
ChEMBL: CHEMBL31596
UNII: NE9WOZ20JE
EC Number: 210-179-9
Nikkaji: J101.360B

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 10
형식 전하: 0
복잡도: 140

물리화학적 성질

녹는점: -45 °C · -45 °C
끓는 점: 187 °C · 187 °C (lit.)
밀도: 1.019 g/mL · 1.019 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.418(lit.)
인화점: 145 °F · 145 °F
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 11.98 · 11.98±0.46(Predicted)
물리적 상태: 액체
Specific Gravity: 1.019 · 1.019
색상: 무색~황색으로 투명함
수용성: 섞일 수 없음
BRN: 1071742 · 1071742
InChI: 1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3
InChIKey: FNENWZWNOPCZGK-UHFFFAOYSA-N
SMILES: CCOC(=O)C(C)C(C)=O
LogP: 1.063 · 1.063 (est)
NIST: 2 · Butanoic acid, 2-methyl-3-oxo-, ethyl ester(609-14-3)
EPA: 2 · Butanoic acid, 2-methyl-3-oxo-, ethyl ester (609-14-3)

화학적 성질

clear colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H227 (25%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: Butanoic acid, 2-methyl-3-oxo-, ethyl ester

Hazard Classes and CategoriesFlam. Liq. 4 (25%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: 1993
HS 번호: 29182300
safety_code: 24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationButanoic acid, 2-methyl-3-oxo-, ethyl ester: ACTIVE

응용 분야 · 1건

용도Ethyl 2-methylacetoacetate is used in Japp-Klingemann reaction to prepare hydrazones from beta-keto acid and aryl diazonium salts. It is used as a precursor involved in the synthesis of ethylpyruvate phenylhydrazone via reaction with benzenediazonium chloride.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

科瑞迪化学400-821-5857 021-64326257 · [email protected]

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