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Molecule
2-Methyl-4-Phenyl-2-Butanol
CAS: 103-05-9 · C11H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-05-9
- Molecular Formula
- C11H16O
- Molecular Mass
- 164.25 g/mol
Identifiers
CAS Registry Number
103-05-9
SMILES
CC(C)(O)CCc1ccccc1
InChI Key
YXVSKJDFNJFXAJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
Names and Synonyms
- 2-Methyl-4-Phenyl-2-Butanol Synonym
- Benzenepropanol, α,α-dimethyl- Synonym
- 2-Butanol, 2-methyl-4-phenyl- Synonym
- α,α-Dimethylbenzenepropanol Synonym
- Benzyl-tert-butanol Synonym
- Phenylethyl dimethyl carbinol Synonym
- 2-(2-Phenylethyl)-2-propanol Synonym
- 2-Hydroxy-2-methyl-4-phenylbutane Synonym
- 2-Methyl-4-phenyl-2-butanol Synonym
- 4-Phenyl-2-hydroxy-2-methylbutane Synonym
- Dimethylphenethylcarbinol Synonym
- 1,1-Dimethyl-3-phenylpropyl alcohol Synonym
- 1-Phenyl-3-methylbutan-3-ol Synonym
- 1,1-Dimethyl-3-phenylpropanol Synonym
- 2-Phenethyl-2-propanol Synonym
- 4-Phenyl-2-methyl-2-butanol Synonym
- NSC 62145 Synonym
- 1,1-Dimethyl-3-phenyl-1-propanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.25 g/mol | CAS Common Chemistry |
| 164.24800000000002 g/mol | RDKit | |
| 164.248 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9626 g/cm3 @ 20.7 °C | 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 |
| 2.3901 | RDKit | |
| Molar Refractivity | 51.06080000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 164.120115132 g/mol | RDKit |
| Boiling Point | 144 °C @ 85 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
External Resources
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MW = 164.25 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16O.
