chempirical

2-Methylhexanoic acid

C7H14O2CAS 4536-23-6130.19 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C7H14O2
Molar mass
130.19 g/mol
Exact mass
130.0994 Da
Density
0.9612 g/mL (at 20 °C)
Boiling point
203–205 °C (at 683 Torr)
logP
1.90Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
4

Identifiers

CAS number
4536-23-6
SMILES
CCCCC(C)C(=O)O
InChIKey
CVKMFSAVYPAZTQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

Weigh it out

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

Names and synonyms

6 names
  • Hexanoic acid, 2-methyl-
  • Caproic acid, α-methyl-
  • α-Methylcaproic acid
  • 2-Hexanecarboxylic acid
  • 2-Methylcaproic acid
  • (±)-2-Methylhexanoic acid

Work with 2-Methylhexanoic 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

2-Methylheptanoic acid1188-02-988 % similar 2-Methylvaleric acid97-61-077 % similar Butylmalonic acid534-59-864 % similar 2-Ethylhexanoic acid149-57-558 % similar D-Norleucine327-56-058 % similar (±)-Norleucine616-06-858 % similar 2-Methylbutanoic acid116-53-057 % similar (+)-2-Methylbutanoic acid1730-91-257 % similar

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

Same formula

Propyl butyrate105-66-8 Methyl hexanoate106-70-7 4-Methoxy-4-methyl-2-pentanone107-70-0 Ethyl isovalerate108-64-5 Enanthic acid111-14-8 2,2-Dimethylpentanoic acid1185-39-3 Isoamyl acetate123-92-2 tert-Butyl propionate20487-40-5

Elsewhere

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