Methyl octanoate
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
- Water solubility
- 64.4 mg/L
- logP
- 2.52Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 6
Hazards
Warning
- H317 May cause an allergic skin reaction88% of notifiers
Aggregated from 1,827 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501
Identifiers
CAS number
111-11-5SMILES
CCCCCCCC(=O)OCInChIKey
JGHZJRVDZXSNKQ-UHFFFAOYSA-NInChI
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3Weigh 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
Similar compounds
Methyl heptanoate106-73-0100 % similar
Methyl decanoate110-42-9100 % similar
Methyl laurate111-82-0100 % similar
Methyl palmitate112-39-0100 % similar
Methyl stearate112-61-8100 % similar
Methyl eicosanoate1120-28-1100 % similar
Methyl myristate124-10-7100 % similar
Methyl nonanoate1731-84-6100 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.