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Molecule
4-Tert-Butylstyrene
CAS: 1746-23-2 · C12H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1746-23-2
- Molecular Formula
- C12H16
- Molecular Mass
- 160.26 g/mol
Identifiers
CAS Registry Number
1746-23-2
SMILES
C=Cc1ccc(C(C)(C)C)cc1
InChI Key
QEDJMOONZLUIMC-UHFFFAOYSA-N
InChI
InChI=1S/C12H16/c1-5-10-6-8-11(9-7-10)12(2,3)4/h5-9H,1H2,2-4H3
Names and Synonyms
- 4-Tert-Butylstyrene Synonym
- Benzene, 1-(1,1-dimethylethyl)-4-ethenyl- Synonym
- Styrene, p-tert-butyl- Synonym
- 1-(1,1-Dimethylethyl)-4-ethenylbenzene Synonym
- p-tert-Butylstyrene Synonym
- 4-tert-Butylstyrene Synonym
- 1-tert-Butyl-4-vinylbenzene Synonym
- 1-tert-Butyl-4-ethenylbenzene Synonym
- p-t-Butylstyrene Synonym
- 4-t-Butylstyrene Synonym
- 1-Ethenyl-4-tert-butylbenzene Synonym
- 4-tert-Butyl-1-ethenylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.26 g/mol | CAS Common Chemistry |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8972 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | C=CC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16/c1-5-10-6-8-11(9-7-10)12(2,3)4/h5-9H,1H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QEDJMOONZLUIMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-tert-Butylstyrene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.627100000000002 | RDKit |
| 3.6271 | RDKit | |
| Molar Refractivity | 55.23300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 160.125200512 g/mol | RDKit |
| Boiling Point | 99-100 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 160.26 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
