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2-METHYLVALERIC ACID

CAT: 0013-GTR19170201-02Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19170201-02Size:1 ml x 10 mM (in DMSO)
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Description
2-Methylvaleric acid is a naturally occurring branched-chain fatty acid. It is used as a flavor and fragrance agent in research and serves as a reference standard in analytical studies of microbial and plant metabolites, including in vitro fermentation models.
CAS Number
97-61-0
Product Name Alternative
Inhibit, Inhibitor, EndogenousMetabolite, Endogenous Metabolite, 2 METHYLVALERIC ACID, 2METHYLVALERIC ACID, 2-Methylvaleric acid, 2-METHYLVALERIC ACID, 2-Methylpentanoic acid
Field of Research
Metabolism Research
Purity
≥95% (May vary between batches)
Solubility
DMSO:65 mg/mL (559.57 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (17.22 mM)
Smiles
CCCC (C) C (O) =O
Molecular Formula
C6H12O2
Molecular Weight
116.16
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-Methylvaleric acid

2-methylvaleric acid is a methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 2. It has a role as a flavouring agent, a fragrance and a plant metabolite. It is a monocarboxylic acid, a short-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of a 2-methylvalerate.

CAS Number97-61-0
PubChem CID7341
IUPAC Name2-methylpentanoic acid
Molecular FormulaC6H12O2
Molecular Weight116.16
XLogP1.8
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity78
SMILES
CCCC(C)C(=O)O
InChI
InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
OVBFMEVBMNZIBR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Methylvaleric acid
CAS: 97-61-0
CID: 7341
Formula: C6H12O2
MW: 116.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight116.16
XLogP31.8
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
Complexity78.6
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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