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2-Oxovaleric acid

CAT: 0013-GTR19204482-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204482-01Size:2 mg
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Description
2-Oxovaleric acid (2-Oxopentanoic acid) is a metabolite studied as a potential biomarker for aortic valve stenosis. It is also investigated as a chemical marker for food authenticity, such as in snow crab origin verification. This small molecule is utilized in metabolic research involving both in vitro assays and in vivo biomarker discovery studies.
CAS Number
1821-02-9
Product Name Alternative
Human Endogenous Metabolite, Endogenous Metabolite, EndogenousMetabolite, 2-Oxopentanoic acid, 2Oxovaleric acid, 2-Oxovaleric acid, 2 Oxovaleric acid
Field of Research
Metabolism Research
Solubility
DMSO:80 mg/mL (688.94 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:3.3 mg/mL (28.42 mM)
Smiles
CCCC (=O) C (O) =O
Molecular Formula
C5H8O3
Molecular Weight
116.12
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-Oxovaleric acid

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.

CAS Number1821-02-9
PubChem CID74563
IUPAC Name2-oxopentanoic acid
Molecular FormulaC5H8O3
Molecular Weight116.11
XLogP0.5
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity106
SMILES
CCCC(=O)C(=O)O
InChI
InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
InChIKey
KDVFRMMRZOCFLS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Oxovaleric acid
CAS: 1821-02-9
CID: 74563
Formula: C5H8O3
MW: 116.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight116.11
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass116.047344113
Monoisotopic Mass116.047344113
Topological Polar Surface Area54.4 Ų
Heavy Atom Count8
Formal Charge0
Complexity106
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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