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Molecule
Ethyl 2-(2-Methylphenoxy)Acetate
CAS: 93917-68-1 · C11H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93917-68-1
- Molecular Formula
- C11H14O3
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
93917-68-1
SMILES
CCOC(=O)COc1ccccc1C
InChI Key
NHFQSFIBSJPLIW-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 2-(2-Methylphenoxy)Acetate Synonym
- Acetic acid, 2-(2-methylphenoxy)-, ethyl ester Synonym
- Acetic acid, (2-methylphenoxy)-, ethyl ester Synonym
- Acetic acid, o-tolyloxy-, ethyl ester Synonym
- Ethyl 2-(2-methylphenoxy)acetate Synonym
- Ethyl (2-methylphenoxy)acetate Synonym
- (2-Methylphenoxy)acetic acid ethyl ester Synonym
- Ethyl 2-(o-tolyloxy)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| 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 |
| 1.9369 | RDKit | |
| 2.05 | chempirical lib | |
| Molar Refractivity | 53.30700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 194.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 194.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O3.
