메틸4-옥소부타노에이트

Methyl 4-oxobutyrate

HCID 83779CAS 13865-19-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)CCC=O
InChIKey: DLZVZNAPRCRXEG-UHFFFAOYSA-N
분자식: C5H8O3
평균 분자량: 116.11 g/mol
단동위원소 질량: 116.04734412

이름 및 식별자

우선 이름: Methyl 4-oxobutyrate
IUPAC: methyl 4-oxobutanoate
현지명: 메틸4-옥소부타노에이트
영어명: Methyl 4-oxobutanoate
분자식: C5H8O3
분자량: 116.12

이름 및 동의어

Methyl 4-oxobutanoate13865-19-5Methyl 4-oxobutyrateEINECS 237-611-9DTXSID20160736RefChem:816569DTXCID3083227237-611-94-OXOBUTANOIC ACID METHYL ESTER4-oxo-butyric acid methyl estermethyl-4-oxobutanoateMFCD00082185

이름 더 보기

메틸4-옥소부타노에이트Beraprost Impurity 36Methyl 4-oxobutanoate 90%

4-oxobutyric acid methyl esterButanoic acid, 4-oxo-, methyl esterMethyl 4-oxobutanoate (~85%)Succinaldehydic acid, methyl estermethyl 3-formylpropionate3-formylpropanoic acid methyl esterMethyl4-oxobutanoateBeraprost Impurity 47

데이터베이스 식별자

CAS: 13865-19-5
PubChem CID: 83779
DTXSID: DTXSID20160736
UNII: UVT6EYC4N3
EC Number: 237-611-9
Nikkaji: J280.346A

물성

구조 계산 물성

XLogP: -0.5
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 8
형식 전하: 0
복잡도: 87.7

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

끓는 점: 187 · 187-188 °C(lit.)
밀도: 1.109 g/mL · 1.109 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.424(lit.)
인화점: 187 °F · 187 °F
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 기름
색상: 무색
InChI: InChI=1S/C5H8O3/c1-8-5(7)3-2-4-6/h4H,2-3H2,1H3
InChIKey: DLZVZNAPRCRXEG-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCC=O
LogP: 0.11 · 0.110 (est)

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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
ridadr: NA 1993 / PGIII
HS 번호: 2918300090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

개요Methyl-4-oxobutyrate is a kind of oxobutyrate derivative. It is an important industrial intermediate. It, together with its methanol addition products such as methyl 4,4-dimethoxybutyrate and gamma- methoxy-gamma-butyrolactone are useful intermediates during the preparation of some important industrial compounds such as gamma- butyrolactone, 1,4-butanediol and glutamate. It is also useful as a model substrate during exploring the asymmetric henry reaction since it can assemble a stereodefined lactam with high efficiency and enantiomeric purity.

용도Methyl 4-oxobutanoate may be used as a starting material to synthesize (-)-deoxoprosophylline, a piperidine alkaloid with therapeutic potential.