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(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 Weight:
136.194 g/mol
Names and Synonyms:
(S)-1-Phenylpropanol
Benzenemethanol, α-ethyl-, (S)-
Benzenemethanol, α-ethyl-, (αS)-
(1S)-1-Phenylpropan-1-ol
(1S)-1-Phenyl-1-propanol
(-)-1-Phenylpropanol
(S)-α-Ethylbenzenemethanol
(-)-α-Phenylpropanol
(S)-α-Hydroxypropylbenzene
(S)-α-Ethylbenzyl alcohol
(S)-Phenylethylcarbinol
(S)-(-)-1-Phenyl-1-propanol
(S)-1-Phenylpropan-1-ol
(-)-1-Phenylpropan-1-ol
(S)-1-Phenylpropanol
(-)-1-Phenylpropyl alcohol
(-)-α-Ethylbenzyl alcohol
(αS)-α-Ethylbenzenemethanol
Benzyl alcohol, α-ethyl-, (S)-(-)-
Identifiers:
SMILES:
CC[C@H](O)c1ccccc1
InChI:
InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.19 g/mol | Legacy Database |
| cas-boiling-point | 61 °C @ Press: 0.2 Torr None | Legacy Database |
| cas-canonical-smile | OC(C=1C=CC=CC1)CC None | Legacy Database |
| cas-inchi | InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=DYUQAZSOFZSPHD-VIFPVBQESA-N None | Legacy Database |
| cas-name | (S)-1-Phenylpropanol None | Legacy Database |
| LogP | 2.13 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.194 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.69280000000002 | RDKit |
