Cyclohexadienone
Basic information
- CAS
24599-57-3- Standard SMILES
O=C1C=CC=CC1- InChIKey
WQPDQJCBHQPNCZ-UHFFFAOYSA-N- Molecular formula
- C6H6O
- Average molar mass
- 94.11 g/mol
- Monoisotopic mass
- 94.04186481
Overview
structure in first source
Names & identifiers
- Preferred name
- Cyclohexadienone
- IUPAC
- cyclohexa-2,4-dien-1-one
Names & synonyms
CyclohexadienoneRefChem:9193862,4-Cyclohexadienone24599-57-3cyclohexa-2,4-dien-1-onebenzene oneSCHEMBL23487SCHEMBL43230SCHEMBL127609SCHEMBL3440738SCHEMBL4400077SCHEMBL6545629
Show more names
SCHEMBL7639639SCHEMBL10976801SCHEMBL16837099DTXSID60179347
Database identifiers
- CAS
24599-57-3- PubChem CID
- 141125
- DTXSID
DTXSID60179347- Nikkaji
- J807.655C
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 131
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Related reactions
1 records
Compound notes
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