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Molecule
1,1-Dimethylethyl 4-Ethenylphenyl Carbonate
CAS: 87188-51-0 · C13H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87188-51-0
- Molecular Formula
- C13H16O3
- Molecular Mass
- 220.27 g/mol
Identifiers
CAS Registry Number
87188-51-0
SMILES
C=Cc1ccc(OC(=O)OC(C)(C)C)cc1
InChI Key
GJWMYLFHBXEWNZ-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1-Dimethylethyl 4-Ethenylphenyl Carbonate Systematic Name
- Carbonic acid, 1,1-dimethylethyl 4-ethenylphenyl ester Synonym
- 1,1-Dimethylethyl 4-ethenylphenyl carbonate Synonym
- p-(tert-Butoxycarbonyloxy)styrene Synonym
- 4-(tert-Butoxycarbonyloxy)styrene Synonym
- 4-BOC-styrene Synonym
- tert-Butyl p-vinylphenyl carbonate Synonym
- 4-t-Butyloxycarbonyloxystyrene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.27 g/mol | CAS Common Chemistry |
| 220.26799999999997 g/mol | RDKit | |
| 220.268 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 |
| 3.6435 | RDKit | |
| Molar Refractivity | 63.39500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 220.109944372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 220.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O3.
