Back to Search
Molecule
Ethyl 2-Methylbenzoate
CAS: 87-24-1 · C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87-24-1
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
87-24-1
SMILES
CCOC(=O)c1ccccc1C
InChI Key
SOUAXOGPALPTTC-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
Names and Synonyms
- Ethyl 2-Methylbenzoate Common Name
- Benzoic acid, 2-methyl-, ethyl ester Synonym
- o-Toluic acid, ethyl ester Synonym
- Ethyl 2-methylbenzoate Synonym
- Ethyl o-toluate Synonym
- Ethyl o-methylbenzoate Synonym
- NSC 29048 Synonym
- 2-Methylbenzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Boiling Point | 227 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SOUAXOGPALPTTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-10 °C | CAS Common Chemistry |
| Name | Ethyl 2-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 |
| 2.1717 | RDKit | |
| Molar Refractivity | 47.13550000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
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
Convert
Quick conversion
MW = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
