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1,1-Diphenylethanol
CAS: 599-67-7 | C14H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
599-67-7
Molecular Formula:
C14H14O
Molecular Mass:
198.27 g/mol
Names and Synonyms:
1,1-Diphenylethanol
Benzenemethanol, α-methyl-α-phenyl-
Benzhydrol, α-methyl-
α-Methyl-α-phenylbenzenemethanol
1,1-Diphenylethanol
1,1-Diphenyl-1-ethanol
α-Methylbenzhydrol
Methyldiphenylcarbinol
Diphenylmethylcarbinol
NSC 33
1-Hydroxy-1,1-diphenylethane
Identifiers:
SMILES:
CC(O)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C14H14O/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,15H,1H3
Key Properties
Boiling Point
260 °C
CAS Common Chemistry
Melting Point
80-81 °C
CAS Common Chemistry
Density
1.11 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 | 198.27 g/mol | CAS Common Chemistry |
| 198.265 g/mol | RDKit | |
| 198.104465068 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1059 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 260 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C=1C=CC=CC1)(C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14O/c1-14(15,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,15H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GIMDPFBLSKQRNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C | CAS Common Chemistry |
| Name | 1,1-Diphenylethanol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.942400000000001 | RDKit |
| Molar Refractivity | 61.556800000000045 | RDKit |
