Back to Search
Molecule
1,4-Di-Tert-Butylbenzene
CAS: 1012-72-2 · C14H22
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1012-72-2
- Molecular Formula
- C14H22
- Molecular Mass
- 190.33 g/mol
Identifiers
CAS Registry Number
1012-72-2
SMILES
CC(C)(C)c1ccc(C(C)(C)C)cc1
InChI Key
OOWNNCMFKFBNOF-UHFFFAOYSA-N
InChI
InChI=1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3
Names and Synonyms
- 1,4-Di-Tert-Butylbenzene Systematic Name
- Benzene, 1,4-bis(1,1-dimethylethyl)- Synonym
- Benzene, p-di-tert-butyl- Synonym
- 1,4-Bis(1,1-dimethylethyl)benzene Synonym
- p-Di-tert-butylbenzene Synonym
- 1,4-Di-tert-butylbenzene Synonym
- p-Bis(tert-butyl)benzene Synonym
- NSC 6342 Synonym
- 1,4-Bis(tert-butyl)benzene Synonym
- 1,4-Di-t-butylbenzene Synonym
- 1,4-Ditert-butylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.33 g/mol | CAS Common Chemistry |
| 190.32999999999998 g/mol | RDKit | |
| Boiling Point | 238 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=CC1C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OOWNNCMFKFBNOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79.5 °C | CAS Common Chemistry |
| Name | 1,4-Di-tert-butylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.281600000000004 | RDKit |
| 4.2816 | RDKit | |
| 4.39 | chempirical lib | |
| Molar Refractivity | 63.842000000000056 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 190.172150704 g/mol | RDKit |
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 = 190.33 g/mol. Edit any field — others recompute live.
