Basic information
- CAS
5959-44-4- Standard SMILES
CCC1(OC(=O)c2ccccc2)CCCCC1CN(C)C- InChIKey
XMIJRFQYCUBWFZ-UHFFFAOYSA-N- Molecular formula
- C18H27NO2
- Average molar mass
- 289.4 g/mol
- Monoisotopic mass
- 289.2041791
Names & identifiers
- Preferred name
- Cyclohexanol, 2-((dimethylamino)methyl)-1-ethyl-, benzoate
- IUPAC
- [2-[(dimethylamino)methyl]-1-ethylcyclohexyl] benzoate
- English name
- Benzoic acid 2-[(dimethylamino)methyl]-1-ethylcyclohexyl ester
- Molecular formula
- C18H27NO2
- Molecular weight
- 289.41
Names & synonyms
Aminohexane5959-44-4BRN 33419592-((Dimethylamino)methyl)-1-ethylcyclohexanol benzoateCyclohexanol, 2-((dimethylamino)methyl)-1-ethyl-, benzoate4-13-00-00599 (Beilstein Handbook Reference)RefChem:335472Benzoic acid 2-[(dimethylamino)methyl]-1-ethylcyclohexyl ester2-[(Dimethylamino)methyl]-1-ethylcyclohexyl benzoateDTXSID50974984DB-307608Benzoic acid 2-[(dimethylamino)methyl ]-1-ethylcyclohexyl ester
Show more names
AminohexanCyclohexanol, 2-[(dimethylamino)methyl]-1-ethyl-, 1-benzoate
Database identifiers
- CAS
5959-44-4- PubChem CID
- 201427
- DTXSID
DTXSID50974984- Nikkaji
- J8.314C
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 336
Physicochemical properties
- Melting point
- 187 · 187.0-187.5 °C
- Boiling point
- 369.5 · 369.5±15.0 °C(Predicted)
- Density
- 1.03 · 1.03±0.1 g/cm3(Predicted)
- pka
- 9.61 · 9.61±0.28(Predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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