chempirical

5-Methyl-3-hexen-2-one

C7H12OCAS 5166-53-0112.17 g/mol

Open in Covalent MOL file
O
AlkeneKetone

Properties

Molecular formula
C7H12O
Molar mass
112.17 g/mol
Exact mass
112.0888 Da
Density
0.8484 g/mL (at 18.5 °C)
Boiling point
156 °C (at 757 Torr)
logP
1.79Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
5166-53-0
SMILES
CC(=O)C=CC(C)C
InChIKey
IYMKNYVCXUEFJE-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3

Weigh it out

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

Names and synonyms

3 names
  • 3-Hexen-2-one, 5-methyl-
  • 2-Oxo-5-methylhex-3-ene
  • 5-Methyl-3-hexene-2-one

Work with 5-Methyl-3-hexen-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Methyl-2-pentenoic acid10321-71-850 % similar 3-Penten-2-one625-33-248 % similar 6-Methylhepta-3,5-dien-2-one1604-28-041 % similar 4-Methoxy-3-buten-2-one4652-27-141 % similar Ionone127-41-338 % similar Methylglyoxal78-98-838 % similar Methyl vinyl ketone78-94-436 % similar 3-Octen-2-one1669-44-935 % similar

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

Same formula

2-Heptyn-1-ol1002-36-4 3-Hepten-2-one1119-44-4 Dicyclopropylmethanol14300-33-5 3-Heptyn-1-ol14916-79-1 3-Cyclohexene-1-methanol1679-51-2 trans-2-Heptenal18829-55-5 4-Heptyn-2-ol19781-81-8 Cyclohexanecarboxaldehyde2043-61-0

Elsewhere

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