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2-Phenyl-1-Propanol
CAS: 98103-87-8 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98103-87-8
Molecular Formula:
C9H12O
Molecular Mass:
136.19 g/mol
Names and Synonyms:
2-Phenyl-1-Propanol
Benzeneethanol, β-methyl-
Phenethyl alcohol, β-methyl-
β-Methylbenzeneethanol
Hydratropic alcohol
Hydratropyl alcohol
β-Phenylpropyl alcohol
2-Phenyl-1-propanol
β-Methylphenethyl alcohol
2-Phenylpropyl alcohol
1-Hydroxy-2-phenylpropane
1-Propanol, 2-phenyl-
2-Phenylpropanol
(±)-2-Phenyl-1-propanol
(±)-β-Methylbenzeneethanol
NSC 5232
(±)-2-Phenylpropanol
(RS)-2-Phenyl-1-propanol
Identifiers:
SMILES:
CC(CO)c1ccccc1
InChI:
InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
Key Properties
Boiling Point
112-114 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
125-127 °C
CAS Common Chemistry
Density
1.01 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.19 g/mol | CAS Common Chemistry |
| 136.194 g/mol | RDKit | |
| 136.088815004 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0070 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 112-114 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RNDNSYIPLPAXAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-127 °C | CAS Common Chemistry |
| Name | 2-Phenyl-1-propanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.7824 | RDKit |
| Molar Refractivity | 41.94280000000002 | RDKit |
