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Ethyl 4-(1,1-Dimethylethyl)Benzoate
CAS: 5406-57-5 | C13H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5406-57-5
Molecular Formula:
C13H18O2
Molecular Mass:
206.28 g/mol
Names and Synonyms:
Ethyl 4-(1,1-Dimethylethyl)Benzoate
Benzoic acid, 4-(1,1-dimethylethyl)-, ethyl ester
Benzoic acid, p-tert-butyl-, ethyl ester
Ethyl 4-(1,1-dimethylethyl)benzoate
Ethyl 4-tert-butylbenzoate
Ethyl p-tert-butylbenzoate
NSC 7038
4-t-Butylbenzoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1ccc(C(C)(C)C)cc1
InChI:
InChI=1S/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
Key Properties
Boiling Point
120.0-120.5 °C @ Press: 4 Torr
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 | 206.28 g/mol | CAS Common Chemistry |
| 206.28499999999997 g/mol | RDKit | |
| 206.130679816 g/mol | RDKit | |
| Boiling Point | 120.0-120.5 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LIQWHXBLFOERRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 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 | 3.160800000000002 | RDKit |
| Molar Refractivity | 61.098500000000044 | RDKit |
