chempirical

Methyl octanoate

C9H18O2CAS 111-11-5158.24 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C9H18O2
Molar mass
158.24 g/mol
Exact mass
158.1307 Da
Density
0.8775 g/mL (at 20 °C)
Melting point
−40 °C
Boiling point
192.9 °C
logP
2.52Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Identifiers

CAS number
111-11-5
SMILES
CCCCCCCC(=O)OC
InChIKey
JGHZJRVDZXSNKQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3

Weigh it out

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

Names and synonyms

12 names
  • Octanoic acid, methyl ester
  • Methyl caprylate
  • Uniphat A 20
  • Methyl n-octanoate
  • Caprylic acid methyl ester
  • Pastell M 08
  • Witconol 1095
  • Witconol 2309
  • Radia 7984
  • NSC 3710
  • Pastell M 8
  • Agnique ME 890

Work with Methyl octanoate

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

Same formula

Isoamyl butyrate106-27-4 Ethyl heptanoate106-30-9 Butyl isovalerate109-19-3 Pelargonic acid112-05-0 Heptyl acetate112-06-1 (±)-Butyl 2-methylbutanoate15706-73-7 4-Methyl-2-pentyl-1,3-dioxolane1599-49-1 Isoamyl isobutyrate2050-01-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook