[(1R,2R)-2-hydroxycyclohexyl] benzoate
Basic information
- CAS
59694-07-4- Standard SMILES
O=C(O[C@@H]1CCCC[C@H]1O)c1ccccc1- InChIKey
CIBMJUAZBFVYAB-VXGBXAGGSA-N- Molecular formula
- C13H16O3
- Average molar mass
- 220.26 g/mol
- Monoisotopic mass
- 220.10994437
Names & identifiers
- Preferred name
- [(1R,2R)-2-hydroxycyclohexyl] benzoate
- IUPAC
- [(1R,2R)-2-hydroxycyclohexyl] benzoate
- English name
- 2-hydroxycyclohexyl benzoate
- Molecular formula
- C13H16O3
- Molecular weight
- 220.26
Names & synonyms
59694-07-4(1R,2R)-2-HYDROXYCYCLOHEXYL BENZOATE[(1R,2R)-2-hydroxycyclohexyl] benzoateCyclohexane-1beta,2alpha-diol 1-benzoateRel-(1R,2R)-2-hydroxycyclohexyl benzoate2-hydroxycyclohexyl benzoate
Database identifiers
- CAS
59694-07-4- PubChem CID
- 6544147
- Nikkaji
- J981.978I
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 233
Physicochemical properties
- Melting point
- 86.1 · 86.1-87.8 °C
- Boiling point
- 96 · 96-97 °C(Press: 0.05 Torr)
- Density
- 1.169 · 1.169±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.39 · 14.390±0.40(predicted)
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Compound notes
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