α-ケトブタン酸
2-Oxobutanoic Acid
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基本情報
- CAS
600-18-0- 標準SMILES
CCC(=O)C(=O)O- InChIKey
TYEYBOSBBBHJIV-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-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補完中
- XLogP
- 0.1
- 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
- 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
Solubility
119 mg/mL
soluble in water and alcohol
(in ethanol)
Boiling Point80-82 °C (16 mm Hg)
Melting Point33 °C
Physical Description
Colorless hygroscopic paste; mp = 32-34 deg C; [Acros Organics MSDS]
Solid
物理化学的性質
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
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
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
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
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.
上流・下流製品情報
上流原料
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