chempirical

Hexyl propanoate

C9H18O2CAS 2445-76-3158.24 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C9H18O2
Molar mass
158.24 g/mol
Exact mass
158.1307 Da
Melting point
−57.5 °C
Boiling point
190 °C
logP
2.52Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Identifiers

CAS number
2445-76-3
SMILES
CCCCCCOC(=O)CC
InChIKey
GOKKOFHHJFGZHW-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3

Weigh it out

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

Names and synonyms

6 names
  • Propanoic acid, hexyl ester
  • Propionic acid, hexyl ester
  • Hexyl propionate
  • n-Hexyl propionate
  • 1-Hexyl propionate
  • 1-Hexyl propanoate

Work with Hexyl 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

Pentyl propanoate624-54-496 % similar Butyl propionate590-01-284 % similar Octyl butyrate110-39-471 % similar Dioctyl adipate123-79-571 % similar Decyl decanoate1654-86-071 % similar Dioctyl decanedioate2432-87-371 % similar Hexyl butyrate2639-63-671 % similar Stearyl stearate2778-96-371 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Isoamyl butyrate106-27-4 Ethyl heptanoate106-30-9 Butyl isovalerate109-19-3 Methyl octanoate111-11-5 Pelargonic acid112-05-0 Heptyl acetate112-06-1 (±)-Butyl 2-methylbutanoate15706-73-7 4-Methyl-2-pentyl-1,3-dioxolane1599-49-1

Elsewhere

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