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1-Phenyl-2-Propanol
CAS: 698-87-3 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
698-87-3
Molecular Formula:
C9H12O
Molecular Mass:
136.19 g/mol
Names and Synonyms:
1-Phenyl-2-Propanol
Benzeneethanol, α-methyl-
Phenethyl alcohol, α-methyl-
α-Methylbenzeneethanol
Benzyl methyl carbinol
1-Phenyl-2-propanol
2-Propanol, 1-phenyl-
α-Methylphenethyl alcohol
2-Hydroxy-1-phenylpropane
3-Phenyl-2-propanol
(±)-α-Methylbenzeneethanol
(±)-α-Methylphenethyl alcohol
(±)-1-Phenylpropan-2-ol
3-Phenyl-2-hydroxypropane
NSC 53553
Benzylethyl alcohol
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
Key Properties
Boiling Point
125 °C
CAS Common Chemistry
Melting Point
65-67 °C
CAS Common Chemistry
Density
1.00 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 | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9988 g/cm3 @ Temp: 14.5 °C | CAS Common Chemistry | |
| Boiling Point | 125 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WYTRYIUQUDTGSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-67 °C | CAS Common Chemistry |
| Name | 1-Phenyl-2-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 | 1.6098999999999999 | RDKit |
| Molar Refractivity | 41.82680000000002 | RDKit |
