chempirical

Isopropyl propionate

C6H12O2CAS 637-78-5116.16 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C6H12O2
Molar mass
116.16 g/mol
Exact mass
116.0837 Da
Boiling point
109.5 °C
logP
1.35Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
637-78-5
SMILES
CCC(=O)OC(C)C
InChIKey
IJMWOMHMDSDKGK-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3

Weigh it out

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

Names and synonyms

6 names
  • Propanoic acid, 1-methylethyl ester
  • Propionic acid, isopropyl ester
  • iso-Propyl propionate
  • 1-Methylethyl propanoate
  • 2-Propyl propionate
  • 2-Propyl propanoate

Work with Isopropyl 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

Diisopropyl malonate13195-64-765 % similar Diisopropyl succinate924-88-965 % similar Isopropyl butanoate638-11-962 % similar Diisopropyl adipate6938-94-960 % similar Isopropyl chloroacetate105-48-658 % similar Isopropyl bromoacetate29921-57-158 % similar Isopropyl glycolate623-61-058 % similar Diisopropyl sebacate7491-02-358 % 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

PubChem CAS Common Chemistry NIST WebBook