chempirical

3-Methylpentanoic acid

C6H12O2CAS 105-43-1116.16 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C6H12O2
Molar mass
116.16 g/mol
Exact mass
116.0837 Da
Density
0.9262 g/mL (at 20 °C)
Melting point
−41.6 °C
Boiling point
193–196 °C (at 743 Torr)
logP
1.51Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Identifiers

CAS number
105-43-1
SMILES
CCC(C)CC(=O)O
InChIKey
IGIDLTISMCAULB-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

6 names
  • Pentanoic acid, 3-methyl-
  • Valeric acid, 3-methyl-
  • Valeric acid, β-methyl-
  • β-Methylvaleric acid
  • 3-Methylvaleric acid
  • 3-Methyl-n-valeric acid

Work with 3-Methylpentanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(3S)-3-Methylpentanoic acid1730-92-3100 % similar 3-Methylglutaric acid626-51-774 % similar 3,5,5-Trimethylhexanoic acid3302-10-162 % similar (±)-3-Methyladipic acid3058-01-361 % similar 3-Methylbutanoic acid503-74-254 % similar 5-Methyl-3-heptanone541-85-552 % similar Ethyl 3-methylpentanoate5870-68-852 % similar Beta-hydroxybutyric acid300-85-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-(Hydroxymethyl)tetrahydropyran100-72-1 sec-Butyl acetate105-46-4 Ethyl butyrate105-54-4 Propyl propanoate106-36-5 3,3-Dimethylbutanoic acid1070-83-3 Isobutyl acetate110-19-0 Isoamyl formate110-45-2 2-Methyl-2-pentanol-4-one123-42-2

Elsewhere

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