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3-Methyladipic acid (Standard)

CAT: 0804-HY-113277R-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-113277R-01Size:25 mg
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Description
3-Methyladipic acid (Standard) is the analytical standard of 3-Methyladipic acid. This product is intended for research and analytical applications. 3-Methyladipic acid is the final metabolite in the ω-oxidation pathway.
CAS Number
3058-01-3
UNSPSC
12352211
Target
Endogenous Metabolite; Reference Standards
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Metabolic Disease
Smiles
O=C(O)CC(C)CCC(O)=O
Molecular Formula
C7H12O4
Molecular Weight
160.17
References & Citations
[1]Wierzbicki AS, et al. Refsum's disease: a peroxisomal disorder affecting phytanic acid alpha-oxidation. J Neurochem. 2002 Mar;80 (5) :727-35.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

(+-)-3-Methyladipic acid

3-methyladipic acid is an alpha,-dicarboxylic acid that is adipic acid substituted with a methyl group at position C-3. It has a role as a human urinary metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is functionally related to an adipic acid. It is a conjugate acid of a 3-methyladipate and a 3-methyladipate(2-).

CAS Number3058-01-3
PubChem CID12292
IUPAC Name3-methylhexanedioic acid
Molecular FormulaC7H12O4
Molecular Weight160.17
XLogP0.4
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count11
Formal Charge0
Complexity153
SMILES
CC(CCC(=O)O)CC(=O)O
InChI
InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKey
SYEOWUNSTUDKGM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (+-)-3-Methyladipic acid
CAS: 3058-01-3
CID: 12292
Formula: C7H12O4
MW: 160.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight160.17
XLogP30.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass160.07355886
Monoisotopic Mass160.07355886
Topological Polar Surface Area74.6 Ų
Heavy Atom Count11
Formal Charge0
Complexity153
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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