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6-Hydroxyhexanoic acid

CAT: 0926-FH30993-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-FH30993-01Size:5 g
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CAS Number
1191-25-9
MDL Number
MFCD00046560
Smiles
C (CCC (=O) O) CCO
Molecular Formula
C6H12O3
Molecular Weight
132.16 g/mol
Controlled
No

Chemical Information

6-Hydroxyhexanoic Acid

6-hydroxyhexanoic acid is an -hydroxy fatty acid comprising hexanoic acid having a hydroxy group at the 6-position. It has a role as a bacterial xenobiotic metabolite. It is an omega-hydroxy-medium-chain fatty acid, a 6-hydroxy monocarboxylic acid and a straight-chain fatty acid. It is functionally related to a hexanoic acid. It is a conjugate acid of a 6-hydroxyhexanoate.

CAS Number1191-25-9
PubChem CID14490
IUPAC Name6-hydroxyhexanoic acid
Molecular FormulaC6H12O3
Molecular Weight132.16
XLogP-0.4
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count9
Formal Charge0
Complexity80
SMILES
C(CCC(=O)O)CCO
InChI
InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)
InChIKey
IWHLYPDWHHPVAA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Hydroxyhexanoic Acid
CAS: 1191-25-9
CID: 14490
Formula: C6H12O3
MW: 132.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight132.16
XLogP3-0.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass132.078644241
Monoisotopic Mass132.078644241
Topological Polar Surface Area57.5 Ų
Heavy Atom Count9
Formal Charge0
Complexity80.4
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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