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Molecule
(S)-1-Phenyl-2-Propanol
CAS: 1517-68-6 · C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1517-68-6
- Molecular Formula
- C9H12O
- Molecular Mass
- 136.19 g/mol
Identifiers
CAS Registry Number
1517-68-6
SMILES
C[C@H](O)Cc1ccccc1
InChI Key
WYTRYIUQUDTGSX-QMMMGPOBSA-N
InChI
InChI=1S/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1
Names and Synonyms
- (S)-1-Phenyl-2-Propanol Synonym
- Benzeneethanol, α-methyl-, (αS)- Synonym
- Phenethyl alcohol, α-methyl-, (S)-(+)- Synonym
- Benzeneethanol, α-methyl-, (S)- Synonym
- (αS)-α-Methylbenzeneethanol Synonym
- (S)-(+)-Benzylmethylcarbinol Synonym
- (+)-(S)-1-Phenyl-2-propanol Synonym
- (S)-(+)-1-Phenyl-2-propanol Synonym
- (S)-1-Phenyl-2-propanol Synonym
- (+)-1-Phenyl-2-propanol Synonym
- (+)-α-Methylbenzeneethanol Synonym
- (+)-α-Methylphenethyl alcohol Synonym
- (S)-3-Phenyl-2-propanol Synonym
- (S)-1-Phenylpropan-2-ol Synonym
- (2S)-1-Phenylpropan-2-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)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WYTRYIUQUDTGSX-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | (S)-1-Phenyl-2-propanol | 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 | 1.6098999999999999 | RDKit |
| 1.6099 | RDKit | |
| Molar Refractivity | 41.82680000000002 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 | 170 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
