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2-Oxononanoic acid

CAT: 0926-NAA13994-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-NAA13994-01Size:50 mg
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CAS Number
13139-94-1
MDL Number
MFCD00090783
Smiles
CCCCCCCC (=O) C (=O) O
Molecular Formula
C9H16O3
Molecular Weight
172.22 g/mol
Controlled
No

Chemical Information

2-Oxononanoic acid

2-oxononanoic acid is a nine-carbon straight-chain 2-oxo monocarboxylic acid. It is functionally related to a nonanoic acid. It is a conjugate acid of a 2-oxononanoate.

CAS Number13139-94-1
PubChem CID259793
IUPAC Name2-oxononanoic acid
Molecular FormulaC9H16O3
Molecular Weight172.22
XLogP2.7
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count12
Formal Charge0
Complexity152
SMILES
CCCCCCCC(=O)C(=O)O
InChI
InChI=1S/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)
InChIKey
SHDOPXQMNJDYDK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Oxononanoic acid
CAS: 13139-94-1
CID: 259793
Formula: C9H16O3
MW: 172.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.22
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass172.109944368
Monoisotopic Mass172.109944368
Topological Polar Surface Area54.4 Ų
Heavy Atom Count12
Formal Charge0
Complexity152
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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