chempirical

1,4-Cyclohexanedione

C6H8O2CAS 637-88-7112.13 g/mol

Open in Covalent MOL file
OO
Ketone

Properties

Molecular formula
C6H8O2
Molar mass
112.13 g/mol
Exact mass
112.0524 Da
Density
0.9165 g/mL (at 20 °C)
Melting point
78 °C
Boiling point
212–213 °C
logP
0.70Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
637-88-7
SMILES
O=C1CCC(=O)CC1
InChIKey
DCZFGQYXRKMVFG-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2

Weigh it out

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

Names and synonyms

5 names
  • Tetrahydroquinone
  • 1,4-Dioxocyclohexane
  • 1,4-Cyclohexadione
  • NSC 7192
  • Cyclohexan-1,4-dione

Reactions

Work with 1,4-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

1,3-Cyclopentanedione3859-41-467 % similar Cyclohexanone108-94-162 % similar Cyclooctanone502-49-862 % similar Cyclopentadecanone502-72-762 % similar Cyclododecanone830-13-762 % similar Tetrahydrothiopyran-4-one1072-72-653 % similar 3,6-Octanedione2955-65-953 % similar Tetrahydro-4H-pyran-4-one29943-42-853 % 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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