chempirical

1,3-Cyclohexanedione

C6H8O2CAS 504-02-9112.13 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
1.0861 g/mL (at 91 °C)
Melting point
105.5 °C
logP
0.70Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Identifiers

CAS number
504-02-9
SMILES
O=C1CCCC(=O)C1
InChIKey
HJSLFCCWAKVHIW-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2

Weigh it out

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

Names and synonyms

7 names
  • Dihydroresorcinol
  • Hydroresorcinol
  • Resorcinol, dihydro-
  • 1,3-Benzenediol, dihydro-
  • 1,3-Dioxocyclohexane
  • NSC 57477
  • Cyclohexane-1,3-dione

Reactions

Work with 1,3-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Cyclopentanedione3859-41-471 % similar Cyclohexanone108-94-167 % similar Cyclooctanone502-49-867 % similar Cyclopentadecanone502-72-767 % similar Cyclododecanone830-13-767 % similar Cyclohexanone-formaldehyde copolymer25054-06-250 % similar 11-Heneicosanone19781-72-748 % similar Hexyl ketone462-18-048 % 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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