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2-Oxohexanoic acid

CAT: 0127-OR82469-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR82469-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2492-75-3
MDL Number
MFCD18827393
Purity
97%
Smiles
CCCCC(C(O)=O)=O

Chemical Information

2-Oxohexanoic Acid

2-oxohexanoic acid is a straight-chain fatty acid consisting of hexanoic acid having an oxo group at position 2. It has a role as a human blood serum metabolite. It is a 2-oxo monocarboxylic acid, a straight-chain fatty acid, a medium-chain fatty acid and an oxo fatty acid. It is functionally related to a hexanoic acid. It is a conjugate acid of a 2-oxohexanoate.

CAS Number2492-75-3
PubChem CID159664
IUPAC Name2-oxohexanoic acid
Molecular FormulaC6H10O3
Molecular Weight130.14
XLogP1
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity117
SMILES
CCCCC(=O)C(=O)O
InChI
InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)
InChIKey
XNIHZNNZJHYHLC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Oxohexanoic Acid
CAS: 2492-75-3
CID: 159664
Formula: C6H10O3
MW: 130.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight130.14
XLogP31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass130.062994177
Monoisotopic Mass130.062994177
Topological Polar Surface Area54.4 Ų
Heavy Atom Count9
Formal Charge0
Complexity117
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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