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4-Tert-Butylbenzyl Alcohol
CAS: 877-65-6 | C11H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
877-65-6
Molecular Formula:
C11H16O
Molecular Mass:
164.25 g/mol
Names and Synonyms:
4-Tert-Butylbenzyl Alcohol
Benzenemethanol, 4-(1,1-dimethylethyl)-
Benzyl alcohol, p-tert-butyl-
4-(1,1-Dimethylethyl)benzenemethanol
p-tert-Butylbenzyl alcohol
4-tert-Butylbenzyl alcohol
4-tert-Butylphenylmethanol
4-(1,1-Dimethylethyl)benzyl alcohol
4-t-Butylbenzyl alcohol
1-(1,1-Dimethylethyl)-4-(hydroxymethyl)benzene
Identifiers:
SMILES:
CC(C)(C)c1ccc(CO)cc1
InChI:
InChI=1S/C11H16O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3
Key Properties
Boiling Point
140 °C
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 |
| 164.248 g/mol | RDKit | |
| 164.120115132 g/mol | RDKit | |
| Boiling Point | 140 °C | CAS Common Chemistry |
| Canonical SMILES | OCC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FVEINXLJOJPHLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-tert-Butylbenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.476400000000001 | RDKit |
| Molar Refractivity | 51.06480000000004 | RDKit |
