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1-(1,1-Dimethylethoxy)-3-Ethenylbenzene
CAS: 105612-79-1 | C12H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105612-79-1
Molecular Formula:
C12H16O
Molecular Mass:
176.26 g/mol
Names and Synonyms:
1-(1,1-Dimethylethoxy)-3-Ethenylbenzene
Benzene, 1-(1,1-dimethylethoxy)-3-ethenyl-
1-(1,1-Dimethylethoxy)-3-ethenylbenzene
m-tert-Butoxystyrene
1-(tert-Butoxy)-3-ethenylbenzene
1-Ethenyl-3-[(2-methylpropan-2-yl)oxy]benzene
Identifiers:
SMILES:
C=Cc1cccc(OC(C)(C)C)c1
InChI:
InChI=1S/C12H16O/c1-5-10-7-6-8-11(9-10)13-12(2,3)4/h5-9H,1H2,2-4H3
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 | 176.26 g/mol | CAS Common Chemistry |
| 176.259 g/mol | RDKit | |
| 176.120115132 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=CC(C=C)=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c1-5-10-7-6-8-11(9-10)13-12(2,3)4/h5-9H,1H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTGJSMARDKHZOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethoxy)-3-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 |
| Molar Refractivity | 56.91400000000004 | RDKit |
