2,2-Dimethyl-1,3,5-cyclohexanetrione
Basic information
- CAS
2065-00-1- Standard SMILES
CC1(C)C(=O)CC(=O)CC1=O- InChIKey
GMHAPDVDHWIVSN-UHFFFAOYSA-N- Molecular formula
- C8H10O3
- Average molar mass
- 154.16 g/mol
- Monoisotopic mass
- 154.06299418
Names & identifiers
- Preferred name
- 2,2-Dimethyl-1,3,5-cyclohexanetrione
- IUPAC
- 2,2-dimethylcyclohexane-1,3,5-trione
- English name
- 3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
- Molecular formula
- C8H10O3
- Molecular weight
- 154.1632
Names & synonyms
511-68-22,2-Dimethyl-1,3,5-cyclohexanetrioneRefChem:24336329749AS4DE2,2-dimethylcyclohexane-1,3,5-trione3,5-Dihydroxy-4,4-dimethyl-2,5-cyclohexadien-1-one1,1-dimethylcyclohexane-2,4,6-trioneFILICINIC ACID [MI]UNII-29749AS4DEGEM-DIMETHYLPHLOROGLUCINOLSCHEMBL28863276DTXSID70871860
Show more names
3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-
EINECS 218-175-91,3,5-Cyclohexanetrione, 2,2-dimethyl-
Database identifiers
- CAS
2065-00-1、511-68-2- PubChem CID
- 72852
- DTXSID
DTXSID70871860- UNII
- 29749AS4DE
- Nikkaji
- J2.365.554C
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Melting point
- 214 · 214-215° (dec)
- Boiling point
- 286.6 · 286.6±40.0 °C(Predicted)
- Density
- 1.307 · 1.307±0.06 g/cm3(Predicted)
- pka
- 5.8 · 5.8(at 25℃)
- LogP
- -1.354 · -1.354 (est)
- FDA UNII
- 29749 AS4DE · 29749AS4DE
Chemistry & industry
Additional notes
DefinitionChEBI: An enone that is cyclohexa-2,5-dien-1-one substituted by hydroxy groups at positions 3 and 5 and geminal methyl groups at position 4.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…