chempirical

4-Methylpentanoic acid

C6H12O2CAS 646-07-1116.16 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
0.9392 g/mL (at 0 °C)
Melting point
−33 °C
Boiling point
200.5 °C
logP
1.51Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Identifiers

CAS number
646-07-1
SMILES
CC(C)CCC(=O)O
InChIKey
FGKJLKRYENPLQH-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-5(2)3-4-6(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

9 names
  • Pentanoic acid, 4-methyl-
  • Valeric acid, 4-methyl-
  • Isocaproic acid
  • 4-Methylvaleric acid
  • 4,4-Dimethylbutanoic acid
  • Isobutylacetic acid
  • Isohexanoic acid
  • Isohexoic acid
  • NSC 4126

Work with 4-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Methylhexanoic acid628-46-675 % similar Isostearic acid2724-58-569 % similar (±)-3-Methyladipic acid3058-01-359 % similar 3-Methylbutanoic acid503-74-258 % similar 2-Methylglutaric acid18069-17-557 % similar Cypionic acid140-77-254 % similar Succinic acid110-15-652 % similar Cyclohexanepropanoic acid701-97-352 % similar

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

Same formula

2-(Hydroxymethyl)tetrahydropyran100-72-1 3-Methylpentanoic acid105-43-1 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

Elsewhere

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