2,6,6-Trimethyl-2,4-cyclohexadien-1-one
Basic information
- CAS
13487-30-4- Standard SMILES
CC1=CC=CC(C)(C)C1=O- InChIKey
HRIODPQRCSAJMO-UHFFFAOYSA-N- Molecular formula
- C9H12O
- Average molar mass
- 136.19 g/mol
- Monoisotopic mass
- 136.088815
Names & identifiers
- Preferred name
- 2,6,6-Trimethyl-2,4-cyclohexadien-1-one
- IUPAC
- 2,6,6-trimethylcyclohexa-2,4-dien-1-one
- English name
- 2,6,6-trimethylcyclohexa-2,4-dienone
- Molecular formula
- C9H12O
- Molecular weight
- 136.19
Names & synonyms
2,6,6-Trimethylcyclohexa-2,4-dienone13487-30-49P4Y3R5UZSDTXSID201590042,6,6-Trimethyl-2,4-cyclohexadien-1-oneRefChem:1060193DTXCID3081495236-800-32,6,6-trimethylcyclohexa-2,4-dien-1-one2,4-cyclohexadien-1-one, 2,6,6-trimethyl-EINECS 236-800-3UNII-9P4Y3R5UZS
Show more names
2,6,6-TriMethyl-2,4-cyclohexadienone
2,6,6-trimethylcyclohexadienoneSCHEMBL10798714NS00024362InChI=1/C9H12O/c1-7-5-4-6-9(2,3)8(7)10/h4-6H,1-3H
Database identifiers
- CAS
13487-30-4- PubChem CID
- 83528
- DTXSID
DTXSID20159004- UNII
- 9P4Y3R5UZS
- EC Number
- 236-800-3
- Nikkaji
- J241.140G
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 219
Physicochemical properties
- FDA UNII
- 9 P4Y3R5UZS · 9P4Y3R5UZS
Chemistry & industry
Upstream & downstream products
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Related reactions
2 records
Compound notes
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