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4-Methylpentanoic acid

CAT: 0804-HY-W015882-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0804-HY-W015882-01Size:10 g
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Description
4-Methylpentanoic acid (Isocaproic Acid) is a short-chain fatty acid, an endogenous metabolite, and a metabolite of 20 α-hydroxycholesterol , which can be found in feces. The concentration of 4-Methylpentanoic acid is closely related to some diseases, such as depression. 4-Methylpentanoic acid can also be used in the research of cholesterol metabolism[1][2].
CAS Number
646-07-1
Product Name Alternative
Isocaproic acid
UNSPSC
12352211
Hazard Statement
H314, H318, H402
Target
Endogenous Metabolite
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/4-methylpentanoic-acid.html
Concentration
10mM
Purity
99.98
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CC(C)CCC(O)=O
Molecular Formula
C6H12O2
Molecular Weight
116.16
Precautions
H314, H318, H402
References & Citations
[1]Skonieczna-Żydecka K, et al. Faecal Short Chain Fatty Acids Profile is Changed in Polish Depressive Women. Nutrients. 2018 Dec 7;10 (12) .|[2]SHIMIZU K, et al. Isocaproic acid, a metabolite of 20 alpha-hydroxycholesterol. J Biol Chem. 1960 Jun;235:PC25.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Isocaproic acid

Isocaproic acid is a methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol. It has a role as a human metabolite. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isocaproate.

CAS Number646-07-1
PubChem CID12587
IUPAC Name4-methylpentanoic acid
Molecular FormulaC6H12O2
Molecular Weight116.16
XLogP1.4
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity76
SMILES
CC(C)CCC(=O)O
InChI
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
FGKJLKRYENPLQH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isocaproic acid
CAS: 646-07-1
CID: 12587
Formula: C6H12O2
MW: 116.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight116.16
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass116.083729621
Monoisotopic Mass116.083729621
Topological Polar Surface Area37.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity76.6
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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