2-Oxovaleric acid

HCID 74563CAS 1821-02-9
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CCCC(=O)C(=O)O
InChIKey
KDVFRMMRZOCFLS-UHFFFAOYSA-N
분자식
C5H8O3
평균 분자량
116.11 g/mol
단동위원소 질량
116.04734412

개요

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.

이름 및 식별자

우선 이름
2-Oxovaleric acid
IUPAC
2-oxopentanoic acid
영어명
2-Oxopentanoic acid
분자식
C5H8O3
분자량
116.12

이름 및 동의어

2-Oxopentanoic acid2-Oxovaleric acid1821-02-92-Ketopentanoic acid01I0OE93A7CHEBI:33033RefChem:910188217-340-2alpha-Ketovaleric acidPentanoic acid, 2-oxo-2-Ketovaleric Acid2-keto valeric acid
이름 더 보기
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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
0.5
극성 표면적
54.4 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
3
무거운 원자 수
8

실험 및 물리화학적 성질

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

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

130.8 Ų [M+Na]+

물리화학적 성질

녹는점
7 · 7-9 °C(lit.)
끓는 점
88 · 88-90 °C12 mm Hg(lit.)
밀도
1.11 g/mL · 1.110 g/mL at 20 °C(lit.)
굴절률
20 · n20/D 1.432
인화점
94 °C · 94°C
저장 조건
2 · 2-8°C

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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%)

안전 데이터

wgk
3
HS 번호
2918.30.9000
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36
F 고인화성물질
10-21

화학 및 산업

응용 분야 · 2건

개요2-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.

용도2-Oxovaleric Acid can be used as a carbon source for immobilized bacteria in micro-biosensors.

상·하류 제품 정보

공급사50 곳

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]

추가 설명

정의ChEBI: 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.

관련 반응

19건
반응 기록 만들기

연결된 노트

불러오는 중…