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Ethyl (3,4,5-Trimethoxybenzoyl)Acetate
CAS: 3044-56-2 | C14H18O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3044-56-2
Molecular Formula:
C14H18O6
Molecular Mass:
282.29 g/mol
Names and Synonyms:
Ethyl (3,4,5-Trimethoxybenzoyl)Acetate
Benzenepropanoic acid, 3,4,5-trimethoxy-β-oxo-, ethyl ester
Acetic acid, (3,4,5-trimethoxybenzoyl)-, ethyl ester
Ethyl (3,4,5-trimethoxybenzoyl)acetate
3-Oxo-3-(3,4,5-trimethoxyphenyl)propionic acid ethyl ester
NSC 408031
Ethyl 3-oxo-3-(3,4,5-trimethoxyphenyl)propionate
Ethyl 3-(3,4,5-trimethoxyphenyl)-3-oxopropanoate
Identifiers:
SMILES:
CCOC(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1
InChI:
InChI=1S/C14H18O6/c1-5-20-13(16)8-10(15)9-6-11(17-2)14(19-4)12(7-9)18-3/h6-7H,5,8H2,1-4H3
Key Properties
Melting Point
95 °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 | 282.29 g/mol | CAS Common Chemistry |
| 282.292 g/mol | RDKit | |
| 282.110338296 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC(=O)C1=CC(OC)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O6/c1-5-20-13(16)8-10(15)9-6-11(17-2)14(19-4)12(7-9)18-3/h6-7H,5,8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VEYNISLTHXQSGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | Ethyl (3,4,5-trimethoxybenzoyl)acetate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.06000000000002 Ų | RDKit |
| LogP | 1.8483 | RDKit |
| Molar Refractivity | 71.67850000000004 | RDKit |
