Propyl hexanoate

C₉H₁₈O₂CAS 626-77-7158.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₈O₂
Molar mass: 158.24 g/mol
Exact mass: 158.1307 Da
Density: 0.8847 g/mL (at 0 °C)
Melting point: −68.7 °C
Boiling point: 187 °C
logP: 2.52Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 6

Identifiers

CAS number

626-77-7

SMILES

CCCCCC(=O)OCCC

InChIKey

HTUIWRWYYVBCFT-UHFFFAOYSA-N

InChI

InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3

Weigh it out

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

Names and synonyms

4 names

Hexanoic acid, propyl ester
Propyl caproate
1-Propyl n-caproate
NSC 53784

Work with Propyl hexanoate

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

Propyl heptanoate7778-87-296 % similar Dipropyl adipate106-19-491 % similar Dipropyl sebacate15419-91-788 % similar Pentyl hexanoate540-07-884 % similar Butyl hexanoate626-82-484 % similar Glycol distearate627-83-884 % similar Butyl laurate106-18-381 % similar Butyl myristate110-36-181 % 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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