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2-Methyl-4-Phenyl-2-Butanol
CAS: 103-05-9 | C11H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-05-9
Molecular Formula:
C11H16O
Molecular Mass:
164.25 g/mol
Names and Synonyms:
2-Methyl-4-Phenyl-2-Butanol
Benzenepropanol, α,α-dimethyl-
2-Butanol, 2-methyl-4-phenyl-
α,α-Dimethylbenzenepropanol
Benzyl-tert-butanol
Phenylethyl dimethyl carbinol
2-(2-Phenylethyl)-2-propanol
2-Hydroxy-2-methyl-4-phenylbutane
2-Methyl-4-phenyl-2-butanol
4-Phenyl-2-hydroxy-2-methylbutane
Dimethylphenethylcarbinol
1,1-Dimethyl-3-phenylpropyl alcohol
1-Phenyl-3-methylbutan-3-ol
1,1-Dimethyl-3-phenylpropanol
2-Phenethyl-2-propanol
4-Phenyl-2-methyl-2-butanol
NSC 62145
1,1-Dimethyl-3-phenyl-1-propanol
Identifiers:
SMILES:
CC(C)(O)CCc1ccccc1
InChI:
InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
Key Properties
Boiling Point
144 °C @ Press: 85 Torr
CAS Common Chemistry
Melting Point
24.5 °C
CAS Common Chemistry
Density
0.96 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 | 164.25 g/mol | CAS Common Chemistry |
| 164.24800000000002 g/mol | RDKit | |
| 164.120115132 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9626 g/cm3 @ Temp: 20.7 °C | CAS Common Chemistry | |
| Boiling Point | 144 °C @ Press: 85 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(C)(C)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YXVSKJDFNJFXAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24.5 °C | CAS Common Chemistry |
| Name | 2-Methyl-4-phenyl-2-butanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.3901000000000003 | RDKit |
| Molar Refractivity | 51.06080000000004 | RDKit |
