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Ethyl 3,4-Dimethoxybenzeneacetate
CAS: 18066-68-7 | C12H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18066-68-7
Molecular Formula:
C12H16O4
Molecular Mass:
224.26 g/mol
Names and Synonyms:
Ethyl 3,4-Dimethoxybenzeneacetate
Benzeneacetic acid, 3,4-dimethoxy-, ethyl ester
Acetic acid, (3,4-dimethoxyphenyl)-, ethyl ester
Ethyl 3,4-dimethoxybenzeneacetate
Ethyl 3,4-dimethoxyphenylacetate
3,4-Dimethoxyphenylacetic acid ethyl ester
NSC 10152
Identifiers:
SMILES:
CCOC(=O)Cc1ccc(OC)c(OC)c1
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
Key Properties
Boiling Point
191 °C @ Press: 25 Torr
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 | 224.26 g/mol | CAS Common Chemistry |
| 224.25599999999997 g/mol | RDKit | |
| 224.104858992 g/mol | RDKit | |
| Boiling Point | 191 °C @ Press: 25 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.8094000000000001 | RDKit |
| Molar Refractivity | 59.88300000000004 | RDKit |
