Cyclohexenone

C₆H₈OCAS 930-68-796.13 g/mol

Open in Covalent MOL file

Alkene Ketone

Properties

Molecular formula: C₆H₈O
Molar mass: 96.13 g/mol
Exact mass: 96.0575 Da
Density: 0.986 g/mL (at 20 °C)
Melting point: −53 °C
Boiling point: 170 °C
logP: 1.30Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H226 Flammable liquid and vapor97.6% of notifiers
H301 Toxic if swallowed98.2% of notifiers
H310 Fatal in contact with skin98.2% of notifiers
H319 Causes serious eye irritation70.5% of notifiers
H330 Fatal if inhaled73.5% of notifiers
H331 Toxic if inhaled24.7% of notifiers

Aggregated from 166 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P320, P321, P330, P337+P317, P361+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

930-68-7

SMILES

O=C1C=CCCC1

InChIKey

FWFSEYBSWVRWGL-UHFFFAOYSA-N

InChI

InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2

Weigh it out

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

Names and synonyms

6 names

2-Cyclohexen-1-one
2-Cyclohexenone
1-Cyclohexen-3-one
3-Oxocyclohexene
NSC 59710
Cyclohexen-3-one

Reactions

2-Cyclohexenoneproduct

Work with Cyclohexenone

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

2-Cyclohepten-1-one1121-66-085 % similar Cyclopentenone930-30-370 % similar 1,4-Cyclohex-2-enedione4505-38-850 % similar 2-Octen-4-one4643-27-043 % similar Civetone542-46-138 % similar Undecenoyl chloride27236-80-238 % similar 3-Octen-2-one1669-44-937 % similar Traumatic acid6402-36-436 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Methyl-2-penten-4-yn-1-ol105-29-3 Sorbaldehyde142-83-6 2,3-Dimethylfuran14920-89-9 3-Methyl-2-cyclopenten-1-one2758-18-1 2-Ethylfuran3208-16-0 3-Methyl-1-penten-4-yn-3-ol3230-69-1 (2Z)-3-Methyl-2-penten-4-yn-1-ol6153-05-5 2,5-Dimethylfuran625-86-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia