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Molecule
1-(1,1-Dimethylethoxy)-4-Ethenylbenzene
CAS: 95418-58-9 · C12H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95418-58-9
- Molecular Formula
- C12H16O
- Molecular Mass
- 176.26 g/mol
Identifiers
CAS Registry Number
95418-58-9
SMILES
C=Cc1ccc(OC(C)(C)C)cc1
InChI Key
GRFNSWBVXHLTCI-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O/c1-5-10-6-8-11(9-7-10)13-12(2,3)4/h5-9H,1H2,2-4H3
Names and Synonyms
- 1-(1,1-Dimethylethoxy)-4-Ethenylbenzene Systematic Name
- Benzene, 1-(1,1-dimethylethoxy)-4-ethenyl- Synonym
- 1-(1,1-Dimethylethoxy)-4-ethenylbenzene Synonym
- p-tert-Butoxystyrene Synonym
- 4-tert-Butoxystyrene Synonym
- 4-t-Butoxystyrene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.26 g/mol | CAS Common Chemistry |
| 176.259 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C)C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c1-5-10-6-8-11(9-7-10)13-12(2,3)4/h5-9H,1H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GRFNSWBVXHLTCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethoxy)-4-ethenylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.5069000000000026 | RDKit |
| 3.5069 | RDKit | |
| Molar Refractivity | 56.91400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 176.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
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MW = 176.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O.
