2-Methyl-3-oxopropanoic acid

HCID 296CAS 6236-08-4

基本情報

標準SMILES: CC(C=O)C(=O)O
InChIKey: VOKUMXABRRXHAR-UHFFFAOYSA-N
分子式: C4H6O3
平均分子量: 102.09 g/mol
単同位体質量: 102.03169405

概要

2-methyl-3-oxopropanoic acid is the 2-methyl-3-oxo derivative of propanoic acid. It is an aldehyde and a 3-oxo monocarboxylic acid. It is functionally related to a propionic acid. It is a conjugate acid of a 2-methyl-3-oxopropanoate.

名称と識別子

優先名称: 2-Methyl-3-oxopropanoic acid
IUPAC: 2-methyl-3-oxopropanoic acid
英語名: 2-methyl-3-oxo-propanoic acid
分子式: C4H6O3
分子量: 102.09

名称と別名

2-methyl-3-oxopropanoic acid6236-08-4Methylmalonaldehydic acidMalonaldehydic acid, methyl-036CTC7X1VPropanoic acid, 2-methyl-3-oxo-Propionic acid, beta-formyl-CHEBI:16256RefChem:1063716Methylmalonate semialdehydemethylmalonic acid semialdehyde2-METHYL-3-OXO-PROPANOIC ACID

名称をさらに表示

UNII-036CTC7X1Vch3-malonate-semialdehydeformylpropionic acidmethylmalonate-semialdehydeSCHEMBL609353-Oxo-2-methylpropanoic acidSCHEMBL210209SCHEMBL8896312

データベース識別子

CAS: 6236-08-4
PubChem CID: 296
DTXSID: DTXSID60274265
ChEBI: CHEBI:16256
UNII: 036CTC7X1V
Nikkaji: J707.628B

物性

構造計算による物性

XLogP: 0
極性表面積: 54.4 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: 2
重原子数: 7
形式電荷: 0
複雑度: 86.9

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]

Physical DescriptionSolid

物理化学的性質

融点: 165 · 165-166 °C
沸点: 121 °C · 121 °C(Press: 9 Torr)
比重(密度): 1.175 · 1.175±0.06 g/cm3(Predicted)
酸解離定数(Pka): 3.74 · 3.74±0.10(Predicted)

化学と産業

薬理情報

Cellular LocationsMitochondria