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Methyl 2-Methylbenzoate
CAS: 89-71-4 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-71-4
Molecular Formula:
C9H10O2
Molecular Mass:
150.18 g/mol
Names and Synonyms:
Methyl 2-Methylbenzoate
Benzoic acid, 2-methyl-, methyl ester
o-Toluic acid, methyl ester
Methyl 2-methylbenzoate
Methyl o-toluate
Methyl o-methylbenzoate
Methyl orthotoluate
2-Methylbenzoic acid methyl ester
NSC 9402
Methyl 2-toluate
2-Toluic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccccc1C
InChI:
InChI=1S/C9H10O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3-6H,1-2H3
Key Properties
Boiling Point
215 °C
CAS Common Chemistry
Melting Point
<-50 °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 | 150.18 g/mol | CAS Common Chemistry |
| 150.17699999999996 g/mol | RDKit | |
| 150.06807956 g/mol | RDKit | |
| Boiling Point | 215 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WVWZECQNFWFVFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-50 °C | CAS Common Chemistry |
| Name | Methyl 2-methylbenzoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.78162 | RDKit |
| Molar Refractivity | 42.518500000000024 | RDKit |
