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Molecule
Ethyl 3,4-Dimethoxybenzeneacetate
CAS: 18066-68-7 · C12H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18066-68-7
- Molecular Formula
- C12H16O4
- Molecular Mass
- 224.26 g/mol
Identifiers
CAS Registry Number
18066-68-7
SMILES
CCOC(=O)Cc1ccc(OC)c(OC)c1
InChI Key
WZKCZNJTDZCNMH-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O4/c1-4-16-12(13)8-9-5-6-10(14-2)11(7-9)15-3/h5-7H,4,8H2,1-3H3
Names and Synonyms
- Ethyl 3,4-Dimethoxybenzeneacetate Synonym
- Benzeneacetic acid, 3,4-dimethoxy-, ethyl ester Synonym
- Acetic acid, (3,4-dimethoxyphenyl)-, ethyl ester Synonym
- Ethyl 3,4-dimethoxybenzeneacetate Synonym
- Ethyl 3,4-dimethoxyphenylacetate Synonym
- 3,4-Dimethoxyphenylacetic acid ethyl ester Synonym
- NSC 10152 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.26 g/mol | CAS Common Chemistry |
| 224.25599999999997 g/mol | RDKit | |
| 224.256 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O4/c1-4-16-12(13)8-9-5-6-10(14-2)11(7-9)15-3/h5-7H,4,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WZKCZNJTDZCNMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3,4-dimethoxybenzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 1.8094000000000001 | RDKit |
| 1.8094 | RDKit | |
| Molar Refractivity | 59.88300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 224.104858992 g/mol | RDKit |
| Boiling Point | 191 °C @ 25 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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| 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 = 224.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O4.
