1,4-Cyclohex-2-enedione

C6H6O2CAS 4505-38-8110.11 g/mol

Open in Covalent MOL file
OO
AlkeneKetone

Properties

Molecular formula
C6H6O2
Molar mass
110.11 g/mol
Exact mass
110.0368 Da
logP
0.47Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number
4505-38-8
SMILES
C1CC(=O)C=CC1=O
InChIKey
GPMMYQITJVUZAT-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-2H,3-4H2

Weigh it out

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

Names and synonyms

4 names
  • Cyclohex-2-ene-1,4-dione
  • 2-Cyclohexene-1,4-dione
  • Dihydro-quinone
  • Cyclohex-2-en-1,4-dion

Reactions

Work with 1,4-Cyclohex-2-enedione

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

2-Cyclopentene-1,4-dione930-60-960 % similar Cyclopentenone930-30-356 % similar Cyclohexenone930-68-750 % similar 2-Cyclohepten-1-one1121-66-048 % similar 3-Methyl-2-cyclopenten-1-one2758-18-143 % similar 4,4-Dimethyl-2-cyclohexen-1-one1073-13-842 % similar 2-Octen-4-one4643-27-042 % similar Fumaryl chloride627-63-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Propargyl acrylate10477-47-1 Resorcinol108-46-3 2-Acetylfuran1192-62-7 Catechol120-80-9 Hydroquinone123-31-9 2,4-Hexadiyne-1,6-diol3031-68-3 5-Methylfurfural620-02-0

Elsewhere

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