2-Oxovaleric acid

HCID 74563
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
1821-02-9
Standard SMILES
CCCC(=O)C(=O)O
InChIKey
KDVFRMMRZOCFLS-UHFFFAOYSA-N
Molecular formula
C5H8O3
Average molar mass
116.11 g/mol
Monoisotopic mass
116.04734412

Overview

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.

Names & identifiers

Preferred name
2-Oxovaleric acid
IUPAC
2-oxopentanoic acid
English name
2-Oxopentanoic acid
Molecular formula
C5H8O3
Molecular weight
116.12

Names & synonyms

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

Database identifiers

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

Properties

Computed structural properties

XLogP
0.5
Topological polar surface area
54.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
8

Experimental & physicochemical properties

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

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

130.8 Ų [M+Na]+

Physicochemical properties

Melting point
7 · 7-9 °C(lit.)
Boiling point
88 · 88-90 °C12 mm Hg(lit.)
Density
1.11 g/mL · 1.110 g/mL at 20 °C(lit.)
refractive index
20 · n20/D 1.432
Flash point
94 °C · 94°C
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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%)

Safety data

F
10-21
PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
hs_code
2918.30.9000
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Applications · 2 items

Description2-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.

Uses2-Oxovaleric Acid can be used as a carbon source for immobilized bacteria in micro-biosensors.

Upstream & downstream products

Suppliers59 total

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]

Additional notes

DefinitionChEBI: 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.

Related reactions

19 records
New reaction record

Compound notes

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