Cyclohexanehexone

C₆O₆CAS 527-31-1168.06 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆O₆
Molar mass: 168.06 g/mol
Exact mass: 167.9695 Da
Melting point: 100 °C (decomposes)
logP: -2.59Crippen estimate
Polar surface area: 102.4 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 0

Hazards

Warning

H312 Harmful in contact with skin50% of notifiers
H332 Harmful if inhaled50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P271, P280, P302+P352, P304+P340, P317, P321, P362+P364, P501

Identifiers

CAS number

527-31-1

SMILES

O=C1C(=O)C(=O)C(=O)C(=O)C1=O

InChIKey

PKRGYJHUXHCUCN-UHFFFAOYSA-N

InChI

InChI=1S/C6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9

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Names and synonyms

5 names

NSC 65879
1,2,3,4,5,6-Cyclohexanehexone
Triquinoyl
Hexaketocyclohexane
Trichinoyl

Work with Cyclohexanehexone

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

Chloranil118-75-245 % similar Tetrahydroxy-1,4-benzoquinone319-89-145 % similar Bromanil488-48-245 % similar Duroquinone527-17-345 % similar Fluoranil527-21-945 % similar O-Chloranil2435-53-242 % similar Chloranilic acid87-88-731 % similar 1,1,3,3-Tetrachloropropanone632-21-331 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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