Basic information
- CAS
828271-32-5- Standard SMILES
COC(=O)C1(C(=O)OC)C[C@H](C)C[C@H](C)C1- InChIKey
LLHDNERXLKPDMT-DTORHVGOSA-N- Molecular formula
- C12H20O4
- Average molar mass
- 228.28 g/mol
- Monoisotopic mass
- 228.13615911
Names & identifiers
- Preferred name
- cis-dimethyl (3R,5S)-3,5-dimethylcyclohexane-1,1-dicarboxylate
- IUPAC
- cis-dimethyl (3R,5S)-3,5-dimethylcyclohexane-1,1-dicarboxylate
- English name
- 1,1-Cyclohexanedicarboxylicacid,3,5-dimethyl-,dimethylester,(3R,5S)-rel-(9CI)
- Molecular formula
- C12H20O4
- Molecular weight
- 228.29
Names & synonyms
1,1-Cyclohexanedicarboxylicacid,3,5-dimethyl-,dimethylester,(3R,5S)-rel-(9CI)1,1-Cyclohexanedicarboxylic acid, 3,5-dimethyl-, 1,1-dimethyl ester, (3R,5S)-rel-
Database identifiers
- CAS
828271-32-5- PubChem CID
- 121227328
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 257
Physicochemical properties
- Boiling point
- 253.949 · 253.949±13.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.037 · 1.037±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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