2-ヒドロキシ酪酸メチル

Methyl 2-hydroxybutanoate

HCID 520445

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 29674-47-3
標準SMILES: CCC(O)C(=O)OC
InChIKey: DDMCDMDOHABRHD-UHFFFAOYSA-N
分子式: C5H10O3
平均分子量: 118.13 g/mol
単同位体質量: 118.06299418

概要

Methyl 2-hydroxybutanoate has been reported in Carica papaya and Mangifera indica with data available.

名称と識別子

優先名称: Methyl 2-hydroxybutanoate
IUPAC: methyl 2-hydroxybutanoate
現地名: 2-ヒドロキシ酪酸メチル
英語名: 2-Hydroxybutanoic acid methyl ester
分子式: C5H10O3
分子量: 118.13

名称と別名

Methyl 2-hydroxybutanoate29674-47-3Butanoic acid, 2-hydroxy-, methyl estermethyl 2-hydroxybutyrateButyric acid, 2-hydroxy-, methyl esterMethyl .alpha.-hydroxybutyrateDTXSID00334352Methyl alpha-hydroxybutyrateMethyl ester of 2-hydroxy-butanoic acidRefChem:157346DTXCID10285442DDMCDMDOHABRHD-UHFFFAOYSA-N

名称をさらに表示

2-ヒドロキシ酪酸メチル2-ヒドロキシブタン酸メチルメチル=2-ヒドロキシブタノアートメチル 2-ヒドロキシブタノアートMethyl=2-hydroxybutanoate2-Hydroxybutyric acid methyl ester2-Hydroxybutanoic acid methyl ester

MFCD00229603Methyl2-hydroxybutanoateAKOS011495898BS-12394EN300-124198F71631MHBAButanoic acid, hydroxy-, methyl ester

データベース識別子

CAS: 29674-47-3
PubChem CID: 520445
DTXSID: DTXSID00334352
EC Number: 621-533-0
Nikkaji: J101.053K

物性

構造計算による物性

XLogP: 0.4
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 8
形式電荷: 0
複雑度: 79.7

物理化学的性質

沸点: 68 °C · 68 °C(Press: 30 Torr)
比重(密度): 1.05 · 1.050±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 13.07 · 13.07±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 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 CategoriesFlam. Liq. 3 (100%)

安全データ

化審法: 新規公示化学物質（2011年3月31日以前届出）

化学と産業

応用分野 · 1 件

使用Methyl 2-Hydroxybutanoate is an intermediate used in the synthesis of Bis(2-butoxyethyl) 2-(2-Hydroxybutoxy)ethyl Phosphate Triester (B415225),which is derived from Bis(2-butoxyethyl) 2-Hydroxyethyl Phosphate Triester (B415190) that is a metabolite of Tris(2-butyloxyethyl)phosphate (T875030), an organophosphate, that can be used in the preparation of flame retardant, such as viscose fiber.