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Molecule
Ethyl 3-Methoxybenzeneacetate
CAS: 35553-92-5 · C11H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35553-92-5
- Molecular Formula
- C11H14O3
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
35553-92-5
SMILES
CCOC(=O)Cc1cccc(OC)c1
InChI Key
XXVVNHCWPHMLEZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O3/c1-3-14-11(12)8-9-5-4-6-10(7-9)13-2/h4-7H,3,8H2,1-2H3
Names and Synonyms
- Ethyl 3-Methoxybenzeneacetate Common Name
- Benzeneacetic acid, 3-methoxy-, ethyl ester Synonym
- Acetic acid, (m-methoxyphenyl)-, ethyl ester Synonym
- Ethyl 3-methoxybenzeneacetate Synonym
- Ethyl m-methoxyphenylacetate Synonym
- Ethyl 3-methoxyphenylacetate Synonym
- m-Methoxyphenylacetic acid ethyl ester Synonym
- (3-Methoxyphenyl)acetic acid ethyl ester Synonym
- Ethyl 2-(3-methoxyphenyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-3-14-11(12)8-9-5-4-6-10(7-9)13-2/h4-7H,3,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XXVVNHCWPHMLEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-126 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Ethyl 3-methoxybenzeneacetate | 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 | 1.8008000000000002 | RDKit |
| 1.8008 | RDKit | |
| Molar Refractivity | 53.33100000000004 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 |
| Boiling Point | 90 °C @ 0.0127 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
