3-Hepten-2-one
Properties
- Molecular formula
- C7H12O
- Molar mass
- 112.17 g/mol
- Exact mass
- 112.0888 Da
- Density
- 0.853 g/mL (at 25 °C)
- Boiling point
- 157 °C
- logP
- 1.93Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 3
Hazards
Warning
- H226 Flammable liquid and vapor99.2% of notifiers
Aggregated from 1,445 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
1119-44-4SMILES
CCCC=CC(C)=OInChIKey
JHHZQADGLDKIPM-UHFFFAOYSA-NInChI
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Work with 3-Hepten-2-one
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
3-Octen-2-one1669-44-976 % similar
3-Nonen-2-one14309-57-073 % similar
3-Decen-2-one10519-33-270 % similar
2-Hexenoic acid1191-04-454 % similar
trans-2-Hexenoic acid13419-69-754 % similar
Methyl 2-hexenoate2396-77-250 % similar
Ethyl trans-2-hexenoate27829-72-748 % similar
trans-4-Octene14850-23-845 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds