chempirical

Isobutyl propionate

C7H14O2CAS 540-42-1130.19 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C7H14O2
Molar mass
130.19 g/mol
Exact mass
130.0994 Da
Melting point
−71.4 °C
Boiling point
137 °C
logP
1.60Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
540-42-1
SMILES
CCC(=O)OCC(C)C
InChIKey
FZXRXKLUIMKDEL-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3

Weigh it out

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

Names and synonyms

6 names
  • Propanoic acid, 2-methylpropyl ester
  • Propionic acid, isobutyl ester
  • 2-Methylpropyl propionate
  • Isobutyl propanoate
  • 2-Methylpropyl propanoate
  • NSC 8450

Work with Isobutyl propionate

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

Isobutyl butyrate539-90-267 % similar Isobutyl isovalerate589-59-365 % similar Isoamyl propionate105-68-064 % similar Diisobutyl adipate141-04-863 % similar Tripropionin139-45-761 % similar 1,3-Dipropanoylglycerol18373-31-461 % similar Isobutyl hexanoate105-79-360 % similar Isobutyl acetoacetate7779-75-157 % 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