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β-PEA
CAS: 60-12-8 | C8H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60-12-8
Molecular Formula:
C8H10O
Molecular Weight:
122.16699999999996 g/mol
Names and Synonyms:
β-PEA
Phenethyl Alcohol
Benzeneethanol
Phenethyl alcohol
Benzyl carbinol
Ethanol, 2-phenyl-
β-(Hydroxyethyl)benzene
PEA
Phenethanol
2-Phenylethanol
Phenylethyl alcohol
β-Phenylethyl alcohol
β-Phenethyl alcohol
β-Phenylethanol
2-Phenylethyl alcohol
2-Phenethyl alcohol
Phenylethanol
β-Phenethanol
2-Phenethanol
2-Phenyl-1-ethanol
(2-Hydroxyethyl)benzene
NSC 406252
Phenethylol
β-Phenethylol
Methyl 3-[(4-Chlorobenzyl)oxy]-4-iodobenzoate
Microcare PEA
AR 606
Identifiers:
SMILES:
OCCc1ccccc1
InChI:
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
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 | 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2214 | RDKit |
| molecular_mass | 122.17 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Phenethyl_alcohol None | Legacy Database |
| cas-boiling-point | 218.2 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | OCCC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.0202 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WRMNZCZEMHIOCP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -27 °C None | Legacy Database |
| cas-name | 2-Phenylethanol None | Legacy Database |
| wikipedia-name | Phenethyl alcohol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.23180000000001 | RDKit |
