Basic information
- CAS
170955-25-6- Standard SMILES
COC(=O)c1ccc(C[C@H](C)CO)cc1- InChIKey
BANBEJVSLPOVCM-VIFPVBQESA-N- Molecular formula
- C12H16O3
- Average molar mass
- 208.25 g/mol
Names & identifiers
- Preferred name
- Methyl 4-[(2S)-3-hydroxy-2-methylpropyl]benzoate
- IUPAC
- methyl 4-[(2S)-3-hydroxy-2-methylpropyl]benzoate
- English name
- Benzoic acid, 4-(3-hydroxy-2-methylpropyl)-, methyl ester, (S)- (9CI)
- Molecular formula
- C12H16O3
- Molecular weight
- 208.25
Names & synonyms
Methyl 4-[(2S)-3-hydroxy-2-methylpropyl]benzoate170955-25-6Benzoic acid, 4-(3-hydroxy-2-methylpropyl)-, methyl ester, (S)- (9CI)Benzoic acid, 4-[(2S)-3-hydroxy-2-methylpropyl]-, methyl ester
Database identifiers
- CAS
170955-25-6
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- Boiling point
- 334.1 · 334.1±25.0 °C(Predicted)
- Density
- 1.09 · 1.090±0.06 g/cm3(Predicted)
- pka
- 14.9 · 14.90±0.10(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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