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(S)-1-Phenylethanol
CAS: 1445-91-6 | C8H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1445-91-6
Molecular Formula:
C8H10O
Molecular Weight:
122.16699999999996 g/mol
Names and Synonyms:
(S)-1-Phenylethanol
(1S)-1-Phenylethan-1-ol
(S)-(-)-Phenylethanol
(-)-(S)-1-Phenylethanol
(1S)-1-Phenylethanol
(S)-Phenylethanol
(S)-1-Phenethyl alcohol
(S)-(-)-sec-Phenethyl alcohol
(-)-α-Phenethyl alcohol
(-)-1-Phenylethyl alcohol
(S)-α-Hydroxyethylbenzene
(-)-sec-Phenethyl alcohol
(S)-Phenylmethylcarbinol
(S)-(-)-α-Phenethyl alcohol
(-)-1-Phenyl-1-ethanol
(S)-α-Phenylethanol
(S)-α-Phenethyl alcohol
(S)-α-Methylbenzenemethanol
(S)-(-)-1-Phenylethyl alcohol
(S)-1-Phenylethyl alcohol
l-α-Phenethyl alcohol
(S)-sec-Phenethyl alcohol
(-)-α-Methylbenzyl alcohol
L-(-)-α-Phenylethanol
l-1-Phenylethanol
(S)-1-Phenyl-1-ethanol
(-)-α-Phenylethanol
(-)-1-Phenylethanol
(S)-1-Phenylethanol
(S)-(-)-α-Phenylethanol
S-(-)-1-Phenyl-1-ethanol
(S)-α-Methylbenzyl alcohol
(S)-(-)-1-Phenylethanol
(S)-(-)-α-Methylbenzyl alcohol
(S)-(-)-Methylphenylcarbinol
(αS)-α-Methylbenzenemethanol
α-methyl-Benzyl alcohol, α-methyl-, (-)-
Benzyl alcohol, α-methyl-, l-
Benzenemethanol, α-methyl-, (S)-
Benzyl alcohol, α-methyl-, (S)-(-)-
Benzenemethanol, α-methyl-, (αS)-
Identifiers:
SMILES:
C[C@H](O)c1ccccc1
InChI:
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.16699999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7399 | RDKit |
| molecular_mass | 122.17 g/mol | Legacy Database |
| cas-boiling-point | 93 °C @ Press: 14 Torr None | Legacy Database |
| cas-canonical-smile | OC(C=1C=CC=CC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=WAPNOHKVXSQRPX-ZETCQYMHSA-N None | Legacy Database |
| cas-name | (S)-1-Phenylethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.07580000000001 | RDKit |
