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Ethyl 2-(2-Methylphenoxy)Acetate
CAS: 93917-68-1 | C11H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93917-68-1
Molecular Formula:
C11H14O3
Molecular Mass:
194.23 g/mol
Names and Synonyms:
Ethyl 2-(2-Methylphenoxy)Acetate
Acetic acid, 2-(2-methylphenoxy)-, ethyl ester
Acetic acid, (2-methylphenoxy)-, ethyl ester
Acetic acid, o-tolyloxy-, ethyl ester
Ethyl 2-(2-methylphenoxy)acetate
Ethyl (2-methylphenoxy)acetate
(2-Methylphenoxy)acetic acid ethyl ester
Ethyl 2-(o-tolyloxy)acetate
Identifiers:
SMILES:
CCOC(=O)COc1ccccc1C
InChI:
InChI=1S/C11H14O3/c1-3-13-11(12)8-14-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
Key Properties
Boiling Point
258-260 °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 | 194.23 g/mol | CAS Common Chemistry |
| 194.094294308 g/mol | RDKit | |
| Boiling Point | 258-260 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)COC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-3-13-11(12)8-14-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NHFQSFIBSJPLIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-(2-methylphenoxy)acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.93692 | RDKit |
| Molar Refractivity | 53.30700000000003 | RDKit |
