2-Octanone
Properties
- Molecular formula
- C8H16O
- Molar mass
- 128.22 g/mol
- Exact mass
- 128.1201 Da
- Density
- 0.82 g/mL (at 20 °C)
- Melting point
- −16 °C
- Boiling point
- 172–173 °C
- Flash point
- 51.7 °C (closed cup)
- Water solubility
- 899 mg/L (20 °C)
- logP
- 2.55Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 5
Hazards
Warning
- H226 Flammable liquid and vapor99% of notifiers
Aggregated from 1,970 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501
Identifiers
CAS number
111-13-7SMILES
CCCCCCC(C)=OInChIKey
ZPVFWPFBNIEHGJ-UHFFFAOYSA-NInChI
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
7 names
- Hexyl methyl ketone
- Methyl hexyl ketone
- Methyl n-hexyl ketone
- n-Hexyl methyl ketone
- 2-Oxooctane
- NSC 3712
- NSC 5936
Work with 2-Octanone
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
2-Undecanone112-12-9100 % similar
2-Tetradecanone2345-27-9100 % similar
2-Pentadecanone2345-28-0100 % similar
2-Tridecanone593-08-8100 % similar
2-Dodecanone6175-49-1100 % similar
2-Nonadecanone629-66-3100 % similar
2-Decanone693-54-9100 % similar
2-Nonanone821-55-6100 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds