5-Methyl-2-hepten-4-one
Properties
- Molecular formula
- C8H14O
- Molar mass
- 126.20 g/mol
- Exact mass
- 126.1045 Da
- Density
- 0.848 g/mL (at 20 °C)
- Boiling point
- 170 °C
- logP
- 2.18Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 3
Identifiers
CAS number
81925-81-7SMILES
CC=CC(=O)C(C)CCInChIKey
ARJWAURHQDJJAC-UHFFFAOYSA-NInChI
InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
1 names
- 2-Hepten-4-one, 5-methyl-
Work with 5-Methyl-2-hepten-4-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-Methyl-2-pentanone565-61-745 % similar
2-Methylbutanoic acid116-53-043 % similar
(+)-2-Methylbutanoic acid1730-91-243 % similar
2-Methylbutanoic acid600-07-743 % similar
(±)-Methyl 2-methylbutanoate868-57-541 % similar
(±)-3-Methyl-2-oxovaleric acid1460-34-039 % similar
Ethyl 2-methylbutanoate7452-79-139 % similar
δ-Damascone57378-68-438 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds