chempirical

Methyl isovalerate

C6H12O2CAS 556-24-1116.16 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C6H12O2
Molar mass
116.16 g/mol
Exact mass
116.0837 Da
Density
0.9436 g/mL (at 15 °C)
Boiling point
116.5 °C
logP
1.21Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
556-24-1
SMILES
COC(=O)CC(C)C
InChIKey
OQAGVSWESNCJJT-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3

Weigh it out

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

Names and synonyms

9 names
  • Butanoic acid, 3-methyl-, methyl ester
  • Isovaleric acid, methyl ester
  • Methyl iso-valerate
  • Methyl isopentanoate
  • Methyl 3-methylbutanoate
  • Methyl 3-methylbutyrate
  • Isopentanoic acid methyl ester
  • 3-Methylbutanoic acid methyl ester
  • 3-Methyl-butyric acid methyl ester

Work with Methyl isovalerate

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

Isovaleric anhydride1468-39-965 % similar Methyl 3,3-dimethoxypropionate7424-91-160 % similar Methyl (+)-3-hydroxybutanoate53562-86-059 % similar Isobutyl isovalerate589-59-358 % similar 1,5-Dimethyl 3-hydroxypentanedioate7250-55-758 % similar Ethyl isovalerate108-64-556 % similar Isoamyl isovalerate659-70-154 % similar Dimethyl succinate106-65-052 % 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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