Ethyl 1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
Basic information
- CAS
7507-68-8- Standard SMILES
CCOC(=O)C1(C)CCCC(C)(C)C1=O- InChIKey
JXCZRFBBEUNPTN-UHFFFAOYSA-N- Molecular formula
- C12H20O3
- Average molar mass
- 212.28 g/mol
- Monoisotopic mass
- 212.1412445
Names & identifiers
- Preferred name
- Ethyl 1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
- IUPAC
- ethyl 1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
- English name
- 6-Carbethoxy-2,2,6-trimethylcyclohexanone
- Molecular formula
- C12H20O3
- Molecular weight
- 212.29
Names & synonyms
7507-68-86-CARBETHOXY-2,2,6-TRIMETHYLCYCLOHEXANONEethyl 1,3,3-trimethyl-2-oxocyclohexane-1-carboxylateNSC401657SCHEMBL2316338DTXSID80322611MFCD00143496AKOS025213396NSC-401657DB-253533ST50306908ethyl 1,3,3-trimethyl-2-oxocyclohexanecarboxylate
Show more names
6-Carbethoxy-26-Carbethoxy-2,2,6-trimethylcyclohexanone,97%6-CARBETHOXY-2,2,6-TRIMETHYLCYCLOHEXANONE 97%ethyl-1,3,3-trimethyl-2-oxo-cyclohexanecarboxylate2,2,6-Trimethylcyclohexanone-4-carboxylic acid ethyl esterCyclohexanecarboxylic acid, 1,3,3-trimethyl-2-oxo-, ethyl ester
ethyl 1,3,3-trimethyl-2-oxo-cyclohexanecarboxylate
Database identifiers
- CAS
7507-68-8- PubChem CID
- 344633
- DTXSID
DTXSID80322611
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 281
Physicochemical properties
- Boiling point
- 55 · 55-56 °C (3 mmHg)
- Density
- 1.0493 · 1.0493 (rough estimate)
- refractive index
- 1.454 · 1.454-1.456
- form
- Liquid
- color
- Clear colorless
- Safety Statements
- 24 · 24/25
- HS Code
- 29183000 · 29183000
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
- 29183000
- safety_code
- 24/25
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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