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2-Phenyl-2-Propanol
CAS: 617-94-7 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
617-94-7
Molecular Formula:
C9H12O
Molecular Weight:
136.194 g/mol
Names and Synonyms:
2-Phenyl-2-Propanol
Benzenemethanol, α,α-dimethyl-
Benzyl alcohol, α,α-dimethyl-
α,α-Dimethylbenzenemethanol
α-Cumyl alcohol
α,α-Dimethylbenzyl alcohol
2-Propanol, 2-phenyl-
Dimethylphenylcarbinol
2-Phenyl-2-propanol
Dimethylphenylmethanol
1-Hydroxycumene
2-Phenylisopropanol
Phenyldimethylcarbinol
1-Methyl-1-phenylethanol
2-Hydroxy-2-phenylpropane
NSC 1261
NSC 212537
Identifiers:
SMILES:
CC(C)(O)c1ccccc1
InChI:
InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
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 | 1 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 | 1.914 | RDKit |
| molecular_mass | 136.19 g/mol | Legacy Database |
| density | 0.97 g/cm³ | Legacy Database |
| cas-boiling-point | 202 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | OC(C=1C=CC=CC1)(C)C None | Legacy Database |
| cas-density | 0.9735 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BDCFWIDZNLCTMF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 36 °C None | Legacy Database |
| cas-name | 2-Phenyl-2-propanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.68680000000002 | RDKit |
