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Benzoic Acid, 2,4,6-Trimethyl-, Ethyl Ester
CAS: 1754-55-8 | C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1754-55-8
Molecular Formula:
C12H16O2
Molecular Mass:
192.26 g/mol
Names and Synonyms:
Benzoic Acid, 2,4,6-Trimethyl-, Ethyl Ester
Benzoic acid, 2,4,6-trimethyl-, ethyl ester
Ethyl 2,4,6-trimethylbenzoate
Ethyl mesitoate
NSC 229348
Identifiers:
SMILES:
CCOC(=O)c1c(C)cc(C)cc1C
InChI:
InChI=1S/C12H16O2/c1-5-14-12(13)11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3
Key Properties
Boiling Point
140-150 °C @ Press: 35 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 | 192.26 g/mol | CAS Common Chemistry |
| 192.25799999999998 g/mol | RDKit | |
| 192.115029752 g/mol | RDKit | |
| Boiling Point | 140-150 °C @ Press: 35 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 56.60950000000003 | RDKit |
