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4-(1,1-Dimethylethyl)Benzeneethanol
CAS: 5406-86-0 | C12H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5406-86-0
Molecular Formula:
C12H18O
Molecular Mass:
178.27 g/mol
Names and Synonyms:
4-(1,1-Dimethylethyl)Benzeneethanol
Benzeneethanol, 4-(1,1-dimethylethyl)-
Phenethyl alcohol, p-tert-butyl-
4-(1,1-Dimethylethyl)benzeneethanol
p-tert-Butylphenethyl alcohol
2-(4-tert-Butylphenyl)ethanol
NSC 5319
4-tert-Butylphenethanol
2-(4-tert-Butylphenyl)ethan-1-ol
Identifiers:
SMILES:
CC(C)(C)c1ccc(CCO)cc1
InChI:
InChI=1S/C12H18O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,13H,8-9H2,1-3H3
Key Properties
Boiling Point
150-160 °C @ Press: 15 Torr
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 | 178.27 g/mol | CAS Common Chemistry |
| 178.27499999999998 g/mol | RDKit | |
| 178.135765196 g/mol | RDKit | |
| Boiling Point | 150-160 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,13H,8-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NZGMMENPUKHODD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(1,1-Dimethylethyl)benzeneethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.5189000000000004 | RDKit |
| Molar Refractivity | 55.931800000000045 | RDKit |
