2-オキソ吉草酸

2-Oxovaleric acid

HCID 74563CAS 1821-02-9
部分構造検索類似構造を探す

基本情報

標準SMILES
CCCC(=O)C(=O)O
InChIKey
KDVFRMMRZOCFLS-UHFFFAOYSA-N
分子式
C5H8O3
平均分子量
116.11 g/mol
単同位体質量
116.04734412

概要

2-oxopentanoic acid is an oxopentanoic acid carrying an oxo group at position 2. It has a role as a human metabolite. It is an oxopentanoic acid and a 2-oxo monocarboxylic acid. It is a conjugate acid of a 2-oxopentanoate.

名称と識別子

優先名称
2-Oxovaleric acid
IUPAC
2-oxopentanoic acid
現地名
2-オキソ吉草酸
英語名
2-Oxopentanoic acid
分子式
C5H8O3
分子量
116.12

名称と別名

2-Oxopentanoic acid2-Oxovaleric acid1821-02-92-Ketopentanoic acid01I0OE93A7CHEBI:33033RefChem:910188217-340-2alpha-Ketovaleric acidPentanoic acid, 2-oxo-2-Ketovaleric Acid2-keto valeric acid
名称をさらに表示
2-オキソ吉草酸2-オキソペンタン酸α-オキソ吉草酸α-ケト吉草酸2-ケト吉草酸2-ケトペンタン酸Ketovalericacidα-Oxovaleric acid2-OxovalericAcid>2-oxo-n-valeric acid
2-Oxo-n-valeric acid2-oxo-pentanoic acid2-Oxovalerate2-Keto-n-valeric acidDTXSID3021647alpha-Oxopentanoic acidMFCD00066435.alpha.-Keto-n-valeric acid

データベース識別子

CAS
1821-02-9
PubChem CID
74563
DTXSID
DTXSID3021647
ChEMBL
CHEMBL1162544
ChEBI
CHEBI:33033
UNII
01I0OE93A7
EC Number
217-340-2
Nikkaji
J150.812A

物性

構造計算による物性

XLogP
0.5
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
3
重原子数
8

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
LogP0.35
Melting Point6.5 °C
Physical DescriptionLiquid
Collision Cross Section · 2 件

131.64 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]

130.8 Ų [M+Na]+

物理化学的性質

融点
7 · 7-9 °C(lit.)
沸点
88 · 88-90 °C12 mm Hg(lit.)
比重(密度)
1.11 g/mL · 1.110 g/mL at 20 °C(lit.)
屈折率
20 · n20/D 1.432
闪点
94 °C · 94°C
貯蔵温度
2 · 2-8°C

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information2-Oxo-N-valeric acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

F
10-21
wgk
3
hs_code
2918.30.9000
risk_code
36/37/38
化審法
(2)-1503
消防法
危-4-3-III

化学と産業

応用分野 · 2 件

説明2-Oxovaleric acid, also known as 2-oxovalerate or a-ketovalerate, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. 2-Oxovaleric acid has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and herbs and spices. This could make 2-oxovaleric acid a potential biomarker for the consumption of these foods. 2-Oxovaleric acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites.

使用2-Oxovaleric Acid can be used as a carbon source for immobilized bacteria in micro-biosensors.

上流・下流製品情報

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

補足説明

定義ChEBI: 2-oxopentanoic acid is an oxopentanoic acid carrying an oxo group at position 2. It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid and an oxopentanoic acid. It is a conjugate acid of a 2-oxopentanoate.

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