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Molecule
2-Tert-Butyl-4-Ethylphenol
CAS: 96-70-8 · C12H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 96-70-8
- Molecular Formula
- C12H18O
- Molecular Mass
- 178.27 g/mol
Identifiers
CAS Registry Number
96-70-8
SMILES
CCc1ccc(O)c(C(C)(C)C)c1
InChI Key
LZHCVNIARUXHAL-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O/c1-5-9-6-7-11(13)10(8-9)12(2,3)4/h6-8,13H,5H2,1-4H3
Names and Synonyms
- 2-Tert-Butyl-4-Ethylphenol Systematic Name
- Phenol, 2-(1,1-dimethylethyl)-4-ethyl- Synonym
- Phenol, 2-tert-butyl-4-ethyl- Synonym
- 2-(1,1-Dimethylethyl)-4-ethylphenol Synonym
- 2-tert-Butyl-4-ethylphenol Synonym
- 4-Ethyl-2-tert-butylphenol 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 | OC1=CC=C(C=C1C(C)(C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O/c1-5-9-6-7-11(13)10(8-9)12(2,3)4/h6-8,13H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LZHCVNIARUXHAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 23 °C | CAS Common Chemistry |
| Name | 2-tert-Butyl-4-ethylphenol | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.252100000000002 | RDKit |
| 3.2521 | RDKit | |
| 3.32 | chempirical lib | |
| Molar Refractivity | 56.18480000000004 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 | 250 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 178.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18O.
