2-オキソ-3-メチルブタン酸

3-Methyl-2-oxobutanoic acid

HCID 49CAS 759-05-7
部分構造検索類似構造を探す

基本情報

標準SMILES
CC(C)C(=O)C(=O)O
InChIKey
QHKABHOOEWYVLI-UHFFFAOYSA-N
分子式
C5H8O3
平均分子量
116.11 g/mol
単同位体質量
116.04734411

名称と識別子

優先名称
3-Methyl-2-oxobutanoic acid
IUPAC
3-methyl-2-oxobutanoic acid
現地名
2-オキソ-3-メチルブタン酸
英語名
3-METHYL-2-OXOBUTYRIC ACIDDISCONTINUED
分子式
C5H8O3
分子量
116.12

名称と別名

3-Methyl-2-oxobutanoic acid759-05-73-Methyl-2-oxobutyric acidalpha-Ketoisovaleratealpha-ketovaline2-Oxo-3-methylbutanoic acidDimethylpyruvic acidButanoic acid, 3-methyl-2-oxo-2-ketovaline2-keto-3-methylbutyric acidIsopropylglyoxylic acid2-Oxo-3-methylbutyric acid
名称をさらに表示
2-オキソ-3-メチル酪酸2-オキソイソバレリアン酸2-オキソ-3-メチルブタン酸α-オキソ-α-デアミノバリン3-メチル-2-オキソ酪酸ケトイソ吉草酸2-ケトイソ吉草酸α-ケトイソ吉草酸2-オキソイソ吉草酸3-メチル-2-オキソブタン酸2-ケトバリン(α-〃)2-Ketoisovaleric acid2-oxoisovaleric acida-Ketoisovaleric acidα-Keto-Valineα-Ketoisovaleric acidTalabostat Impurity 34ALPHA-KETOISOVALERICACID
alpha-Oxoisovaleric acidalpha-keto-valine2-Ketoisovaleratealpha-oxo-beta-methylbutyricacid34P71D50E0CHEBI:16530alpha-Oxo-beta-methylbutyric acidFEMA NO. 3869, ACID-

データベース識別子

CAS
759-05-7
PubChem CID
49
DTXSID
DTXSID6061078
ChEMBL
CHEMBL146554
ChEBI
CHEBI:16530
UNII
34P71D50E0
EC Number
212-065-4
Nikkaji
J39.558G

物性

構造計算による物性

XLogP
0.7
極性表面積
54.4 Ų
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
8

実験および物理化学的性質

Density1.115-1.120
Solubility · 2 件

Soluble in water

Soluble (in ethanol)

Boiling Point · 2 件

170.5

251 °C

Melting Point · 2 件

31.5

31.5 °C

Refractive Index1.436-1.446
Physical Description · 2 件

Solid

Pale yellow liquid; fruity aroma

物理化学的性質

融点
31.5 ℃ · 31.5℃
沸点
170.5 ℃ · 170.5℃
比重(密度)
0.9968 · 0.9968
屈折率
1.385 · 1.3850
FEMA
3869 · 3869 | 3-METHYL-2-OXOBUTANOIC ACID
貯蔵温度
2 · 2-8°C

化学的性質

化学的特性3-Methyl-2-oxobutanoic acid has a fruity aroma.

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationButanoic acid, 3-methyl-2-oxo-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Skin Corr. 1B (66.7%)；Eye Dam. 1 (33.3%)

毒性情報

Health EffectsChronically high levels of alpha-ketoisovaleric acid are associated with Maple Syrup Urine Disease.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

法規制情報

Regulatory InformationButanoic acid, 3-methyl-2-oxo-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

tsca
TSCA listed
hs_code
2918300090

化学と産業

薬理情報

Tissue LocationsPlacenta
Cellular LocationsCytoplasm；Extracellular；Membrane；Mitochondria
Metabolite Pathways · 1 件

2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency；3-Hydroxy-3-Methylglutaryl-CoA Lyase Deficiency；3-hydroxyisobutyric acid dehydrogenase deficiency；3-hydroxyisobutyric aciduria；3-Methylcrotonyl Coa Carboxylase Deficiency Type I；3-Methylglutaconic Aciduria Type I；3-Methylglutaconic Aciduria Type III；3-Methylglutaconic Aciduria Type IV；Beta-Ketothiolase Deficiency；Isobutyryl-coa dehydrogenase deficiency；Total 17 pathways, visit the HMDB page for details

用途と製造

UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
Use Classification · 4 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

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

応用分野

天然物の起源Reported found in banana, bread, blue and provolone cheeses, asparagus, beer and cocoa

上流・下流製品情報

サプライヤー50 社

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
广州理文科技有限公司18028686850 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

補足説明

定義ChEBI: A 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid.

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1 件
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