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Molecule
Methyl 4-Tert-Butylbenzoate
CAS: 26537-19-9 · C12H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26537-19-9
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
26537-19-9
SMILES
COC(=O)c1ccc(C(C)(C)C)cc1
InChI Key
UPIJOAFHOIWPLT-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3
Names and Synonyms
- Methyl 4-Tert-Butylbenzoate Synonym
- Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester Synonym
- Benzoic acid, p-tert-butyl-, methyl ester Synonym
- Methyl p-tert-butylbenzoate Synonym
- Methyl 4-tert-butylbenzoate Synonym
- Methyl 4-(1,1-dimethylethyl)benzoate Synonym
- p-tert-Butylbenzoic acid methyl ester Synonym
- 4-(1,1-Dimethylethyl)benzoic acid methyl ester Synonym
- NSC 122690 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.25799999999998 g/mol | RDKit | |
| 192.258 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPIJOAFHOIWPLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-tert-butylbenzoate | 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 | 2.7707000000000015 | RDKit |
| 2.7707 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 56.48150000000004 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 |
| Boiling Point | 110-112 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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.
