Back to Search
Molecule
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
Identifiers
CAS Registry Number
5406-86-0
SMILES
CC(C)(C)c1ccc(CCO)cc1
InChI Key
NZGMMENPUKHODD-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(1,1-Dimethylethyl)Benzeneethanol Systematic Name
- Benzeneethanol, 4-(1,1-dimethylethyl)- Synonym
- Phenethyl alcohol, p-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)benzeneethanol Synonym
- p-tert-Butylphenethyl alcohol Synonym
- 2-(4-tert-Butylphenyl)ethanol Synonym
- NSC 5319 Synonym
- 4-tert-Butylphenethanol Synonym
- 2-(4-tert-Butylphenyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.27 g/mol | CAS Common Chemistry |
| 178.27499999999998 g/mol | RDKit | |
| 178.275 g/mol | RDKit | |
| 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 |
| 2.5189 | RDKit | |
| Molar Refractivity | 55.931800000000045 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 178.135765196 g/mol | RDKit |
| Boiling Point | 150-160 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 178.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18O.
