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1-Phenyl-2-Propanol
CAS: 14898-87-4 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14898-87-4
Molecular Formula:
C9H12O
Molecular Weight:
136.194 g/mol
Names and Synonyms:
1-Phenyl-2-Propanol
Benzylethyl alcohol
NSC 53553
3-Phenyl-2-hydroxypropane
(±)-1-Phenylpropan-2-ol
(±)-α-Methylphenethyl alcohol
(±)-α-Methylbenzeneethanol
3-Phenyl-2-propanol
2-Hydroxy-1-phenylpropane
α-Methylphenethyl alcohol
2-Propanol, 1-phenyl-
1-Phenyl-2-propanol
Benzyl methyl carbinol
α-Methylbenzeneethanol
Phenethyl alcohol, α-methyl-
Benzeneethanol, α-methyl-
Identifiers:
SMILES:
CC(O)Cc1ccccc1
InChI:
InChI=1S/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
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 | 136.194 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 | 1.6098999999999999 | RDKit |
| molecular_mass | 136.19 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| cas-boiling-point | 125 °C None | Legacy Database |
| cas-canonical-smile | OC(C)CC=1C=CC=CC1 None | Legacy Database |
| cas-density | 0.9988 g/cm3 @ Temp: 14.5 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WYTRYIUQUDTGSX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 65-67 °C None | Legacy Database |
| cas-name | 1-Phenyl-2-propanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.82680000000002 | RDKit |
