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Ethenyl 4-(1,1-Dimethylethyl)Benzoate
CAS: 15484-80-7 | C13H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15484-80-7
Molecular Formula:
C13H16O2
Molecular Mass:
204.27 g/mol
Names and Synonyms:
Ethenyl 4-(1,1-Dimethylethyl)Benzoate
Benzoic acid, 4-(1,1-dimethylethyl)-, ethenyl ester
Benzoic acid, p-tert-butyl-, vinyl ester
Ethenyl 4-(1,1-dimethylethyl)benzoate
Vinyl 4-(1,1-dimethylethyl)benzoate
Vinyl p-tert-butylbenzoate
Vinyl 4-tert-butylbenzoate
Identifiers:
SMILES:
C=COC(=O)c1ccc(C(C)(C)C)cc1
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
Key Properties
Boiling Point
100-105 °C @ Press: 0.5 Torr
CAS Common Chemistry
Density
1.00 g/cm³
CAS Common Chemistry
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 | 204.27 g/mol | CAS Common Chemistry |
| 204.26899999999998 g/mol | RDKit | |
| 204.115029752 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0029 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 100-105 °C @ Press: 0.5 Torr | 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 |
| Molar Refractivity | 60.75450000000004 | RDKit |
