chempirical

Hexanal

C6H12OCAS 66-25-1100.16 g/mol

Open in Covalent MOL file
O
Aldehyde

Properties

Molecular formula
C6H12O
Molar mass
100.16 g/mol
Exact mass
100.0888 Da
Density
0.8165 g/mL (at 20 °C)
Melting point
−56 °C
Boiling point
131 °C
Flash point
25 °C (closed cup)
logP
1.77Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
4

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Aggregated from 1,956 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, P501

Identifiers

CAS number
66-25-1
SMILES
CCCCCC=O
InChIKey
JARKCYVAAOWBJS-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3

Weigh it out

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

Names and synonyms

11 names
  • Caproaldehyde
  • Caproic aldehyde
  • Capronaldehyde
  • Hexaldehyde
  • n-Hexanal
  • n-Caproaldehyde
  • Hexylaldehyde
  • n-Capronaldehyde
  • Hexanaldehyde
  • n-Hexylaldehyde
  • NSC 2596

Reactions

Work with Hexanal

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

Tridecanal10486-19-894 % similar Heptanal111-71-794 % similar Decanal112-31-294 % similar Undecanal112-44-794 % similar Dodecanal112-54-994 % similar Nonanal124-19-694 % similar Myristyl aldehyde124-25-494 % similar Pentanal110-62-383 % similar

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

Same formula

Methyl isobutyl ketone108-10-1 Cyclohexanol108-93-0 Isobutyl vinyl ether109-53-5 Butyl vinyl ether111-34-2 (±)-2-Methylpentanal123-15-9 2-Butyloxirane1436-34-6 1-Methylcyclopentanol1462-03-9 3-Propoxy-1-propene1471-03-0

Elsewhere

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