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Molecule
(S)-1-Phenylpropanol
CAS: 613-87-6 · C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 613-87-6
- Molecular Formula
- C9H12O
- Molecular Mass
- 136.19 g/mol
Identifiers
CAS Registry Number
613-87-6
SMILES
CC[C@H](O)c1ccccc1
InChI Key
DYUQAZSOFZSPHD-VIFPVBQESA-N
InChI
InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-/m0/s1
Names and Synonyms
- (S)-1-Phenylpropanol Common Name
- Benzenemethanol, α-ethyl-, (αS)- Synonym
- Benzenemethanol, α-ethyl-, (S)- Synonym
- Benzyl alcohol, α-ethyl-, (S)-(-)- Synonym
- (αS)-α-Ethylbenzenemethanol Synonym
- (-)-α-Ethylbenzyl alcohol Synonym
- (-)-1-Phenylpropyl alcohol Synonym
- (S)-1-Phenylpropanol Synonym
- (-)-1-Phenylpropan-1-ol Synonym
- (S)-1-Phenylpropan-1-ol Synonym
- (S)-(-)-1-Phenyl-1-propanol Synonym
- (S)-Phenylethylcarbinol Synonym
- (S)-α-Ethylbenzyl alcohol Synonym
- (S)-α-Hydroxypropylbenzene Synonym
- (-)-α-Phenylpropanol Synonym
- (S)-α-Ethylbenzenemethanol Synonym
- (-)-1-Phenylpropanol Synonym
- (1S)-1-Phenyl-1-propanol Synonym
- (1S)-1-Phenylpropan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.19 g/mol | CAS Common Chemistry |
| 136.194 g/mol | RDKit | |
| Canonical SMILES | OC(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DYUQAZSOFZSPHD-VIFPVBQESA-N | CAS Common Chemistry |
| Name | (S)-1-Phenylpropanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.13 | RDKit |
| 2.15 | chempirical lib | |
| Molar Refractivity | 41.69280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 136.088815004 g/mol | RDKit |
| Boiling Point | 61 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 136.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O.
