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1-Phenylethanol
CAS: 13323-81-4 | C8H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13323-81-4
Molecular Formula:
C8H10O
Molecular Weight:
122.16699999999996 g/mol
Names and Synonyms:
1-Phenylethanol
Benzenemethanol, α-methyl-
Benzyl alcohol, α-methyl-
α-Methylbenzenemethanol
Ethanol, 1-phenyl-
Methylphenylcarbinol
α-Phenethyl alcohol
1-Phenylethanol
Phenylmethylcarbinol
Styralyl alcohol
α-Methylbenzyl alcohol
α-Phenylethyl alcohol
1-Phenyl-1-hydroxyethane
(1-Hydroxyethyl)benzene
α-Phenylethanol
1-Phenethyl alcohol
1-Phenylethyl alcohol
1-Phenyl-1-ethanol
Styrallyl alcohol
sec-Phenethyl alcohol
α-Hydroxyethylbenzene
DL-Methyl phenyl carbinol
(RS)-1-Phenylethanol
(±)-1-Phenylethanol
DL-α-Phenylethyl alcohol
dl-1-Phenylethanol
Synthacolin
(±)-α-Phenylethanol
(±)-α-Methylbenzyl alcohol
(±)-1-Phenylethyl alcohol
(RS)-α-Phenylethanol
(±)-α-Methylbenzenemethanol
(±)-α-Phenethyl alcohol
(±)-sec-Phenethyl alcohol
(RS)-sec-Phenethyl alcohol
(±)-sec-Phenylethanol
1-Hydroxy-1-phenylethane
α-Methylphenylmethanol
NSC 25502
Identifiers:
SMILES:
CC(O)c1ccccc1
InChI:
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
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 |
| density | 1.01 g/cm³ | Legacy Database |
| cas-boiling-point | 204 °C None | Legacy Database |
| cas-canonical-smile | OC(C=1C=CC=CC1)C None | Legacy Database |
| cas-density | 1.013 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WAPNOHKVXSQRPX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 20.7 °C None | Legacy Database |
| cas-name | 1-Phenylethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.07580000000001 | RDKit |
