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Molecule
Benzoic Acid, 2,4,6-Trimethyl-, Ethyl Ester
CAS: 1754-55-8 · C12H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1754-55-8
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
1754-55-8
SMILES
CCOC(=O)c1c(C)cc(C)cc1C
InChI Key
ZXTXIZPSMQCYBN-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-5-14-12(13)11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3
Names and Synonyms
- Benzoic Acid, 2,4,6-Trimethyl-, Ethyl Ester Synonym
- Benzoic acid, 2,4,6-trimethyl-, ethyl ester Synonym
- Ethyl 2,4,6-trimethylbenzoate Synonym
- Ethyl mesitoate Synonym
- NSC 229348 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(OCC)C=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-5-14-12(13)11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXTXIZPSMQCYBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2,4,6-trimethyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.7885600000000013 | RDKit |
| 2.7886 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 56.60950000000003 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 | 140-150 °C @ 35 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
