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Ethyl 3-Methylbenzoate
CAS: 120-33-2 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-33-2
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
Ethyl 3-Methylbenzoate
Benzoic acid, 3-methyl-, ethyl ester
m-Toluic acid, ethyl ester
Ethyl 3-methylbenzoate
Ethyl m-toluate
Ethyl m-methylbenzoate
3-Methylbenzoic acid ethyl ester
NSC 20009
Identifiers:
SMILES:
CCOC(=O)c1cccc(C)c1
InChI:
InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
Key Properties
Boiling Point
234 °C
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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Boiling Point | 234 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WSJNYOVBJSOQST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-methylbenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.1717200000000005 | RDKit |
| Molar Refractivity | 47.13550000000003 | RDKit |
