2-Oxobutanoic Acid (HCID 58)

概要

2-oxobutanoic acid is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of butanoic acid. It is a short-chain fatty acid and a 2-oxo monocarboxylic acid. It is functionally related to a butyric acid. It is a conjugate acid of a 2-oxobutanoate.

名称と識別子

優先名称: 2-Oxobutanoic Acid
IUPAC: 2-oxobutanoic acid
現地名: α-ケトブタン酸
英語名: 2-Oxobutyric acid
分子式: C4H6O3
分子量: 102.09

名称と別名

2-oxobutanoic acid600-18-02-ketobutyric acid2-oxobutyric acidalpha-ketobutyric acidBUTANOIC ACID, 2-OXO-3-Methylpyruvic acidKetobutyrate2-oxobutyrate2-Ketobutanoic acidButyric acid, 2-oxo-alpha-Oxo-n-butyric acid

名称をさらに表示

2-オキソブタン酸2-ケト酪酸α-オキソ酪酸α-ケト酪酸α-ケトブタン酸2-オキソ酪酸FEMA 3723Oxobutyrate2-KETOBUTYRATEα-Ketobutyric AcidKetobutyric aci

alpha-oxobutyric acidalpha-ketobutyratealpha-OxobutyrateFEMA No. 3723B92RB6HY1ANSC-60533DTXSID9060524CHEBI:30831

データベース識別子

CAS: 600-18-0
PubChem CID: 58
DTXSID: DTXSID9060524
ChEMBL: CHEMBL171246
ChEBI: CHEBI:30831
UNII: B92RB6HY1A
EC Number: 209-986-9
Nikkaji: J2.726J

物性

構造計算による物性

XLogP: 0.1
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: 95.1

実験および物理化学的性質

Chemical ClassesBiological Agents -> Amino Acids and Derivatives

DrugsPharmaceuticals -> Listed in ZINC15

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

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.200 (d20/4)

Flavoring AgentsEU Flavoring substances

物理化学的性質

融点: 30 · 30-34 °C(lit.)
沸点: 84 °C20 · 84 °C20 mm Hg(lit.)
比重(密度): 1.2 · 1.2000
屈折率: 1.3972 · 1.3972 (estimate)
FEMA: 3723 · 3723 | 2-OXOBUTYRIC ACID
闪点: 179 °F · 179 °F
貯蔵温度: 2 °C · Store at +2°C to +8°C.
溶解性: 2 O: · H2O: 可溶0.1g/mL、透明
酸解離定数(Pka): 2.5 · 2.5(at 25℃)
外見: 液体
比重: 1.3972 · 1.3972 (20/4℃)
色: White to Almost white
臭い (Odor): 1 %。スイートブラウンキャラメルクリーミーラクトニック · プロピレングリコール中1.00%。スイートブラウンキャラメルクリーミーラクトニック
PH: 3.11 · 3.11(1 mM solution);2.38(10 mM solution);1.79(100 mM solution);
においのタイプ: キャラメル状
由来生物: synthetic
JECFA Number: 589 · 589
BRN: 1700514 · 1700514
主な用途: 洗浄剤化粧品食品および飲料パーソナルケア
InChI: 1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
InChIKey: TYEYBOSBBBHJIV-UHFFFAOYSA-N
SMILES: CCC(C(O)=O)=O
LogP: -0.75 · -0.75
CAS データベース: 600 · 600-18-0(CAS DataBase Reference)
NISTの化学物質情報: 2 · Butanoic acid, 2-oxo-(600-18-0)
EPAの化学物質情報: 2 · 2-Oxobutyric acid (600-18-0)

化学的性質

化学的特性2-Oxobutyric acid has a sweet, brown, caramel, creamy odor.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (99.8%): 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 1442 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Butanoic acid, 2-oxo-

2-Oxobutyric acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant; May cause CNS depression; [Acros Organics MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (99.8%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: 1759
hs_code: 29183000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-36
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

薬理情報

Cellular LocationsCytoplasm

Metabolite Pathways3-Phosphoglycerate dehydrogenase deficiency

用途と製造

UsesUsed as a flavoring agent; [FDA]

Use Classification · 3 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationButanoic acid, 2-oxo-: ACTIVE

応用分野 · 4 件

用途α-ケト酪酸（α-ケトらくさん、α-Ketobutyric acid）または、2-オキソ酪酸（2-oxobutyric acid）は、シスタチオニンγ-リアーゼ（EC 4.4.1.1）によってシスタチオニンから合成されるアミノ酸代謝の代謝中間体である。また、トレオニンの分解生成物でもある。 2-オキソ酪酸シンターゼ（EC 1.2.7.2）によってプロピオニルCoAに変換されクエン酸回路に参加する。

天然物の起源Reported found in beer and black tea.

使用2-Oxobutyric acid (α-ketobutyric acid) may be used as an analytical reference standard for the determination of the analyte in K562 cells by high-performance liquid chromatography with fluorescence detection and in drinking water at low microgram per liter concentrations by ion chromatography technique.

一般的な説明2-Oxobutyric acid is mainly found in the hydrolysates of proteins, reportedly being formed by the degradation of threonine.