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Molecule
Ethyl (3,4,5-Trimethoxybenzoyl)Acetate
CAS: 3044-56-2 · C14H18O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3044-56-2
- Molecular Formula
- C14H18O6
- Molecular Mass
- 282.29 g/mol
Identifiers
CAS Registry Number
3044-56-2
SMILES
CCOC(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1
InChI Key
VEYNISLTHXQSGU-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl (3,4,5-Trimethoxybenzoyl)Acetate Synonym
- Benzenepropanoic acid, 3,4,5-trimethoxy-β-oxo-, ethyl ester Synonym
- Acetic acid, (3,4,5-trimethoxybenzoyl)-, ethyl ester Synonym
- Ethyl (3,4,5-trimethoxybenzoyl)acetate Synonym
- 3-Oxo-3-(3,4,5-trimethoxyphenyl)propionic acid ethyl ester Synonym
- NSC 408031 Synonym
- Ethyl 3-oxo-3-(3,4,5-trimethoxyphenyl)propionate Synonym
- Ethyl 3-(3,4,5-trimethoxyphenyl)-3-oxopropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.29 g/mol | CAS Common Chemistry |
| 282.292 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 |
| 71.06 Ų | RDKit | |
| LogP | 1.8483 | RDKit |
| Molar Refractivity | 71.67850000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 282.110338296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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20
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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 = 282.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O6.
