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1,1-Dimethylethyl 4-Ethenylphenyl Carbonate
CAS: 87188-51-0 | C13H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87188-51-0
Molecular Formula:
C13H16O3
Molecular Mass:
220.27 g/mol
Names and Synonyms:
1,1-Dimethylethyl 4-Ethenylphenyl Carbonate
Carbonic acid, 1,1-dimethylethyl 4-ethenylphenyl ester
1,1-Dimethylethyl 4-ethenylphenyl carbonate
p-(tert-Butoxycarbonyloxy)styrene
4-(tert-Butoxycarbonyloxy)styrene
4-BOC-styrene
tert-Butyl p-vinylphenyl carbonate
4-t-Butyloxycarbonyloxystyrene
Identifiers:
SMILES:
C=Cc1ccc(OC(=O)OC(C)(C)C)cc1
InChI:
InChI=1S/C13H16O3/c1-5-10-6-8-11(9-7-10)15-12(14)16-13(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 | 220.27 g/mol | CAS Common Chemistry |
| 220.26799999999997 g/mol | RDKit | |
| 220.109944372 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C)C=C1)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O3/c1-5-10-6-8-11(9-7-10)15-12(14)16-13(2,3)4/h5-9H,1H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GJWMYLFHBXEWNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 4-ethenylphenyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.643500000000002 | RDKit |
| Molar Refractivity | 63.39500000000004 | RDKit |
