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Molecule
1-Phenylethanol
CAS: 98-85-1 · C8H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-85-1
- Molecular Formula
- C8H10O
- Molecular Mass
- 122.17 g/mol
Identifiers
CAS Registry Number
98-85-1
SMILES
CC(O)c1ccccc1
InChI Key
WAPNOHKVXSQRPX-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
Names and Synonyms
- 1-Phenylethanol Systematic Name
- Benzenemethanol, α-methyl- Synonym
- Benzyl alcohol, α-methyl- Synonym
- α-Methylbenzenemethanol Synonym
- Ethanol, 1-phenyl- Synonym
- Methylphenylcarbinol Synonym
- α-Phenethyl alcohol Synonym
- 1-Phenylethanol Synonym
- Phenylmethylcarbinol Synonym
- Styralyl alcohol Synonym
- α-Methylbenzyl alcohol Synonym
- α-Phenylethyl alcohol Synonym
- 1-Phenyl-1-hydroxyethane Synonym
- (1-Hydroxyethyl)benzene Synonym
- α-Phenylethanol Synonym
- 1-Phenethyl alcohol Synonym
- 1-Phenylethyl alcohol Synonym
- 1-Phenyl-1-ethanol Synonym
- Styrallyl alcohol Synonym
- sec-Phenethyl alcohol Synonym
- α-Hydroxyethylbenzene Synonym
- DL-Methyl phenyl carbinol Synonym
- (RS)-1-Phenylethanol Synonym
- (±)-1-Phenylethanol Synonym
- DL-α-Phenylethyl alcohol Synonym
- dl-1-Phenylethanol Synonym
- Synthacolin Synonym
- (±)-α-Phenylethanol Synonym
- (±)-α-Methylbenzyl alcohol Synonym
- (±)-1-Phenylethyl alcohol Synonym
- (RS)-α-Phenylethanol Synonym
- (±)-α-Methylbenzenemethanol Synonym
- (±)-α-Phenethyl alcohol Synonym
- (±)-sec-Phenethyl alcohol Synonym
- (RS)-sec-Phenethyl alcohol Synonym
- (±)-sec-Phenylethanol Synonym
- 1-Hydroxy-1-phenylethane Synonym
- α-Methylphenylmethanol Synonym
- NSC 25502 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.17 g/mol | CAS Common Chemistry |
| 122.16699999999996 g/mol | RDKit | |
| 122.167 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.013 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Phenylethanol | CAS Common Chemistry |
| Boiling Point | 204 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WAPNOHKVXSQRPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.7 °C | CAS Common Chemistry |
| Name | 1-Phenylethanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.7399 | RDKit |
| 1.76 | chempirical lib | |
| Molar Refractivity | 37.07580000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 122.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 122.17 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O.
