2-Oxobutanoic acid

CAT: 0127-OR914409-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR914409-01Size:1 g

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CAS Number

600-18-0

MDL Number

MFCD00004164

Purity

98%

Smiles

CCC(=O)C(=O)O

Storage Conditions

Store at 2-8°C

Chemical Information

2-Oxobutanoic Acid

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.

CAS Number	600-18-0
PubChem CID	58
IUPAC Name	2-oxobutanoic acid
Molecular Formula	C4H6O3
Molecular Weight	102.09
XLogP	0.1
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	7
Formal Charge	0
Complexity	95

SMILES

CCC(=O)C(=O)O

InChI

InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)

InChIKey

TYEYBOSBBBHJIV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 600-18-0

CID: 58

Formula: C4H6O3

MW: 102.09

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	102.09
XLogP3	0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	102.031694049
Monoisotopic Mass	102.031694049
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	95.1
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
HY-W007926-01	2-Oxobutanoic acid
HY-W007926R-01	2-Oxobutanoic acid (Standard)
C11658	3-Methyl-2-oxobutanoic acid
TRC-O848420-10G	2-Oxobutanoic Acid Methyl Ester
RG-C081297-01	2-Chloro-3-Oxobutanoic Acid
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2-Oxobutanoic acid

Chemical Information

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