Octyl butyrate
Properties
- Molecular formula
- C12H24O2
- Molar mass
- 200.32 g/mol
- Exact mass
- 200.1776 Da
- Melting point
- −55.6 °C
- Boiling point
- 244.1 °C
- logP
- 3.69Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 9
Hazards
Not classified as hazardous under GHS by 240 ECHA notifiers. Aggregated from 240 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Identifiers
CAS number
110-39-4SMILES
CCCCCCCCOC(=O)CCCInChIKey
PWLNAUNEAKQYLH-UHFFFAOYSA-NInChI
InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- Butanoic acid, octyl ester
- Butyric acid, octyl ester
- n-Octyl butyrate
- n-Octyl n-butyrate
- Octyl butanoate
- 1-Octyl butyrate
- NSC 72032
- Caprylyl butyrate
Work with Octyl butyrate
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
Hexyl butyrate2639-63-6100 % similar
Heptyl butyrate5870-93-9100 % similar
Pentyl butyrate540-18-196 % similar
Dioctyl adipate123-79-585 % similar
Decyl decanoate1654-86-085 % similar
Dioctyl decanedioate2432-87-385 % similar
Stearyl stearate2778-96-385 % similar
Myristyl myristate3234-85-385 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds