4-オキソブタン酸メチル

Methyl 4-oxobutyrate

HCID 83779CAS 13865-19-5

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)CCC=O
InChIKey: DLZVZNAPRCRXEG-UHFFFAOYSA-N
分子式: C5H8O3
平均分子量: 116.11 g/mol
単同位体質量: 116.04734412

名称と識別子

優先名称: Methyl 4-oxobutyrate
IUPAC: methyl 4-oxobutanoate
現地名: 4-オキソブタン酸メチル
英語名: Methyl 4-oxobutanoate
分子式: C5H8O3
分子量: 116.12

名称と別名

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

名称をさらに表示

3-ホルミルプロパン酸メチル4-オキソブタン酸メチル3-ホルミルプロピオン酸メチル4-オキソ酪酸メチル4－オキソ酪酸メチルエステル4-オキソブタン酸メチルエステルメチル 4-オキソブタノアートBeraprost 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

データベース識別子

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

物性

構造計算による物性

XLogP: -0.5
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 8
形式電荷: 0
複雑度: 87.7

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

沸点: 187 · 187-188 °C(lit.)
比重(密度): 1.109 g/mL · 1.109 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.424(lit.)
闪点: 187 °F · 187 °F
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 油
色: 無色
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)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
ridadr: NA 1993 / PGIII
hs_code: 2918300090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 2 件

説明Methyl-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.

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