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Molecule
Ethenyl 4-(1,1-Dimethylethyl)Benzoate
CAS: 15484-80-7 · C13H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15484-80-7
- Molecular Formula
- C13H16O2
- Molecular Mass
- 204.27 g/mol
Identifiers
CAS Registry Number
15484-80-7
SMILES
C=COC(=O)c1ccc(C(C)(C)C)cc1
InChI Key
ZLHVSEPPILCZHH-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h5-9H,1H2,2-4H3
Names and Synonyms
- Ethenyl 4-(1,1-Dimethylethyl)Benzoate Synonym
- Benzoic acid, 4-(1,1-dimethylethyl)-, ethenyl ester Synonym
- Benzoic acid, p-tert-butyl-, vinyl ester Synonym
- Ethenyl 4-(1,1-dimethylethyl)benzoate Synonym
- Vinyl 4-(1,1-dimethylethyl)benzoate Synonym
- Vinyl p-tert-butylbenzoate Synonym
- Vinyl 4-tert-butylbenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.27 g/mol | CAS Common Chemistry |
| 204.26899999999998 g/mol | RDKit | |
| 204.269 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0029 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC=C)C1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h5-9H,1H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLHVSEPPILCZHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethenyl 4-(1,1-dimethylethyl)benzoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.2844000000000015 | RDKit |
| 3.2844 | RDKit | |
| Molar Refractivity | 60.75450000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 204.115029752 g/mol | RDKit |
| Boiling Point | 100-105 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 204.27 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16O2.
