2,6-Di-tert-butyl-4-methylcyclohexanone
Basic information
- CAS
23790-39-8- Standard SMILES
CC1CC(C(C)(C)C)C(=O)C(C(C)(C)C)C1- InChIKey
LDPDMUPXRDWOPE-UHFFFAOYSA-N- Molecular formula
- C15H28O
- Average molar mass
- 224.38 g/mol
- Monoisotopic mass
- 224.21401551
Names & identifiers
- Preferred name
- 2,6-Di-tert-butyl-4-methylcyclohexanone
- IUPAC
- 2,6-ditert-butyl-4-methylcyclohexan-1-one
- English name
- 2,6-Di-tert-butyl-4-Methylcyclohexanone (Mixture of isoMers)
- Molecular formula
- C15H28O
- Molecular weight
- 224.38
Names & synonyms
23790-39-82,6-di-tert-butyl-4-methylcyclohexanoneDTXSID70281627RefChem:1060224DTXCID802327812,6-ditert-butyl-4-methylcyclohexan-1-one2,6-DI-TERT-BUTYL-4-METHYLCYCLOHEXAN-1-ONECyclohexanone,2,6-bis(1,1-dimethylethyl)-4-methyl-NSC22256MFCD27976821SCHEMBL6438979NSC-22256
Show more names
i-tert-butylcyclohexa-2，5-diene-1，4-dione (BHT-Q)2,6-Di-tert-butyl-4-methylcyclohexanone(mixtureofisomers)>2,6-Di-tert-butyl-4-Methylcyclohexanone (Mixture of isoMers)2,6-Di-tert-butyl-4-methylcyclohexanone (mixture of isomers)2,6-Di-tert-butyl-4-methylcyclohexanone (mixture of isomers), ≥ 95.0%
BS-52287CS-0188252D4385T70616LDPDMUPXRDWOPE-UHFFFAOYSA-N2,6-ditert-butyl-4-methyl-cyclohexanoneDS-000628F626891
Database identifiers
- CAS
23790-39-8- PubChem CID
- 228974
- DTXSID
DTXSID70281627
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 238
Physicochemical properties
- Boiling point
- 134 °C/20mmHg · 134°C/20mmHg(lit.)
- Density
- 0.878 · 0.878±0.06 g/cm3(Predicted)
- refractive index
- 1.459 · 1.4590-1.4630
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Almost colorless
- CAS DataBase Reference
- 23790 · 23790-39-8
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- HS Code
- 2914.29 · 2914.29.5000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2914.29.5000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2,6-Di-tert-butyl-4-methylcyclohexanone can be used as a synthetic intermediate for the preparation of 2,6-di-tert-butyl-4-methylcyclohexanol. Using di-tert-butyl-4-methylphenol and isopropanol as starting materials, the reaction is carried out in a Raney nickel catalyst and a high-pressure reactor to first obtain 2,6-di-tert-butyl-4-methylcyclohexanone. Then, the cyclohexanone is reduced with lithium aluminum hydride to obtain the cyclohexanol product. 2,6-Di-tert-butyl-4-methylcyclohexanol is mainly used in photography, printing and dyeing, and as a medical intermediate.
Upstream & downstream products
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