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Molecule
4-Tert-Butylbenzyl Alcohol
CAS: 877-65-6 · C11H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 877-65-6
- Molecular Formula
- C11H16O
- Molecular Mass
- 164.25 g/mol
Identifiers
CAS Registry Number
877-65-6
SMILES
CC(C)(C)c1ccc(CO)cc1
InChI Key
FVEINXLJOJPHLH-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3
Names and Synonyms
- 4-Tert-Butylbenzyl Alcohol Systematic Name
- Benzenemethanol, 4-(1,1-dimethylethyl)- Synonym
- Benzyl alcohol, p-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)benzenemethanol Synonym
- p-tert-Butylbenzyl alcohol Synonym
- 4-tert-Butylbenzyl alcohol Synonym
- 4-tert-Butylphenylmethanol Synonym
- 4-(1,1-Dimethylethyl)benzyl alcohol Synonym
- 4-t-Butylbenzyl alcohol Synonym
- 1-(1,1-Dimethylethyl)-4-(hydroxymethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.25 g/mol | CAS Common Chemistry |
| 164.248 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 |
| 2.4764 | RDKit | |
| Molar Refractivity | 51.06480000000004 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16O.
