chempirical

Hexyl ketone

C13H26OCAS 462-18-0198.35 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C13H26O
Molar mass
198.35 g/mol
Exact mass
198.1984 Da
Melting point
33 °C
Boiling point
261 °C
logP
4.50Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
10

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
462-18-0
SMILES
CCCCCCC(=O)CCCCCC
InChIKey
ULIAPOFMBCCSPE-UHFFFAOYSA-N
InChI
InChI=1S/C13H26O/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-12H2,1-2H3

Weigh it out

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

Names and synonyms

5 names
  • 7-Tridecanone
  • Dihexyl ketone
  • Enanthone
  • Di-n-hexyl ketone
  • NSC 77941

Work with Hexyl ketone

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

11-Heneicosanone19781-72-7100 % similar 18-Pentatriacontanone504-53-0100 % similar Nonyl ketone504-57-4100 % similar 12-Tricosanone540-09-0100 % similar 14-Heptacosanone542-50-7100 % similar Diheptyl ketone818-23-5100 % similar 5-Dodecanone19780-10-095 % similar 6-Undecanone927-49-194 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Tridecanal10486-19-8 2-Tridecanone593-08-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook