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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
Names and Synonyms:
2-Tert-Butyl-4-Ethylphenol
Phenol, 2-(1,1-dimethylethyl)-4-ethyl-
Phenol, 2-tert-butyl-4-ethyl-
2-(1,1-Dimethylethyl)-4-ethylphenol
2-tert-Butyl-4-ethylphenol
4-Ethyl-2-tert-butylphenol
Identifiers:
SMILES:
CCc1ccc(O)c(C(C)(C)C)c1
InChI:
InChI=1S/C12H18O/c1-5-9-6-7-11(13)10(8-9)12(2,3)4/h6-8,13H,5H2,1-4H3
Key Properties
Boiling Point
250 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
23 °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 | 178.27 g/mol | CAS Common Chemistry |
| 178.27499999999998 g/mol | RDKit | |
| 178.135765196 g/mol | RDKit | |
| Boiling Point | 250 °C @ Press: 760 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 56.18480000000004 | RDKit |
