1,2-Cyclohexanedione

C₆H₈O₂CAS 765-87-7112.13 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₈O₂
Molar mass: 112.13 g/mol
Exact mass: 112.0524 Da
Density: 1.1305 g/mL (at 20 °C)
Melting point: 40 °C
Boiling point: 194 °C
logP: 0.70Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Identifiers

CAS number

765-87-7

SMILES

O=C1CCCCC1=O

InChIKey

OILAIQUEIWYQPH-UHFFFAOYSA-N

InChI

InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2

Weigh it out

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

Names and synonyms

3 names

1,2-Dioxocyclohexane
NSC 32950
NSC 627435

Work with 1,2-Cyclohexanedione

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

Cyclohexanone108-94-144 % similar Cyclooctanone502-49-844 % similar Cyclopentadecanone502-72-744 % similar Cyclododecanone830-13-744 % similar 2,3-Heptanedione96-04-839 % similar Adipoyl chloride111-50-239 % similar Adipic anhydride2035-75-839 % similar 2-Benzylidenecyclohexanone5682-83-737 % similar

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

Same formula

3,4-Dihydro-2H-pyran-2-carboxaldehyde100-73-2 Sorbic acid110-44-1 2,5-Dimethyl-3(2H)furanone14400-67-0 Vinyl crotonate14861-06-4 1-Acetoxy-1,3-butadiene1515-76-0 1-Cyclopentene-1-carboxylic acid1560-11-8 3-Methylenecyclobutanecarboxylic acid15760-36-8 5-Methyl-2-furanmethanol3857-25-8

Elsewhere

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