chempirical

Propyl propanoate

C6H12O2CAS 106-36-5116.16 g/mol

Open in Covalent MOL file
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Ester

Properties

Molecular formula
C6H12O2
Molar mass
116.16 g/mol
Exact mass
116.0837 Da
Density
0.878 g/mL (at 20 °C)
Melting point
−75.9 °C
Boiling point
122.5 °C
logP
1.35Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
106-36-5
SMILES
CCCOC(=O)CC
InChIKey
MCSINKKTEDDPNK-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3

Weigh it out

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

Names and synonyms

6 names
  • Propanoic acid, propyl ester
  • Propionic acid, propyl ester
  • Propyl propionate
  • n-Propyl propionate
  • n-Propyl n-propanoate
  • NSC 72022

Work with Propyl propanoate

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

Butyl propionate590-01-275 % similar Pentyl propanoate624-54-472 % similar Dipropyl succinate925-15-570 % similar Hexyl propanoate2445-76-369 % similar Propyl butyrate105-66-867 % similar Dipropyl adipate106-19-464 % similar Dipropyl sebacate15419-91-762 % similar Propyl hexanoate626-77-759 % 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 3,3-Dimethylbutanoic acid1070-83-3 Isobutyl acetate110-19-0 Isoamyl formate110-45-2 2-Methyl-2-pentanol-4-one123-42-2

Elsewhere

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