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Molecule
Ethyl 4-(1,1-Dimethylethyl)Benzoate
CAS: 5406-57-5 · C13H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5406-57-5
- Molecular Formula
- C13H18O2
- Molecular Mass
- 206.28 g/mol
Identifiers
CAS Registry Number
5406-57-5
SMILES
CCOC(=O)c1ccc(C(C)(C)C)cc1
InChI Key
LIQWHXBLFOERRD-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 4-(1,1-Dimethylethyl)Benzoate Systematic Name
- Benzoic acid, 4-(1,1-dimethylethyl)-, ethyl ester Synonym
- Benzoic acid, p-tert-butyl-, ethyl ester Synonym
- Ethyl 4-(1,1-dimethylethyl)benzoate Synonym
- Ethyl 4-tert-butylbenzoate Synonym
- Ethyl p-tert-butylbenzoate Synonym
- NSC 7038 Synonym
- 4-t-Butylbenzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.28 g/mol | CAS Common Chemistry |
| 206.28499999999997 g/mol | RDKit | |
| 206.285 g/mol | RDKit | |
| 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 |
| 3.1608 | RDKit | |
| 3.12 | chempirical lib | |
| Molar Refractivity | 61.098500000000044 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 206.130679816 g/mol | RDKit |
| Boiling Point | 120.0-120.5 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| 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 = 206.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O2.
