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Molecule
tert-Butyl p-methylbenzoate
CAS: 13756-42-8 · C12H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13756-42-8
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
13756-42-8
SMILES
Cc1ccc(C(=O)OC(C)(C)C)cc1
InChI Key
GRUSXPIAJWRLRQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-9-5-7-10(8-6-9)11(13)14-12(2,3)4/h5-8H,1-4H3
Names and Synonyms
- tert-Butyl p-methylbenzoate Synonym
- tert-Butyl 4-methylbenzoate Synonym
- 4-Methylbenzoic acid tert-butyl ester Synonym
- 1,1-Dimethylethyl 4-Methylbenzoate Synonym
- Benzoic acid, 4-methyl-, 1,1-dimethylethyl ester Synonym
- p-Toluic acid, tert-butyl ester Synonym
- 1,1-Dimethylethyl 4-methylbenzoate Synonym
- tert-Butyl p-toluate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.258 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-9-5-7-10(8-6-9)11(13)14-12(2,3)4/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GRUSXPIAJWRLRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 4-methylbenzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.9503200000000014 | RDKit |
| 2.9503 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 56.34750000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 192.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 192.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
