chempirical

Isopropyl isobutyrate

C7H14O2CAS 617-50-5130.19 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C7H14O2
Molar mass
130.19 g/mol
Exact mass
130.0994 Da
Boiling point
120.7 °C
logP
1.59Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
617-50-5
SMILES
CC(C)OC(=O)C(C)C
InChIKey
WVRPFQGZHKZCEB-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3

Weigh it out

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

Names and synonyms

4 names
  • Propanoic acid, 2-methyl-, 1-methylethyl ester
  • Isobutyric acid, isopropyl ester
  • Isopropyl 2-methylpropanoate
  • 2-Methylpropanoic acid 2-propyl ester

Work with Isopropyl isobutyrate

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

Diisopropyl tartrate2217-15-458 % similar Diisopropyl (-)-tartrate62961-64-258 % similar Isobutyric anhydride97-72-357 % similar 1-Methylethyl (2S)-2-hydroxypropanoate63697-00-756 % similar Methyl isobutyrate547-63-752 % similar L-Alanine isopropyl ester hydrochloride62062-65-150 % similar Ethyl isobutyrate97-62-146 % similar Diisopropyl peroxydicarbonate105-64-646 % 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

PubChem CAS Common Chemistry NIST WebBook