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Molecule
Ethyl 3,4,5-Trimethoxybenzoate
CAS: 6178-44-5 · C12H16O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6178-44-5
- Molecular Formula
- C12H16O5
- Molecular Mass
- 240.25 g/mol
Identifiers
CAS Registry Number
6178-44-5
SMILES
CCOC(=O)c1cc(OC)c(OC)c(OC)c1
InChI Key
UEOFNBCUGJADBM-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O5/c1-5-17-12(13)8-6-9(14-2)11(16-4)10(7-8)15-3/h6-7H,5H2,1-4H3
Names and Synonyms
- Ethyl 3,4,5-Trimethoxybenzoate Synonym
- Benzoic acid, 3,4,5-trimethoxy-, ethyl ester Synonym
- Ethyl 3,4,5-trimethoxybenzoate Synonym
- NSC 26825 Synonym
- 3,4,5-Trimethoxybenzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.25 g/mol | CAS Common Chemistry |
| 240.25499999999997 g/mol | RDKit | |
| 240.255 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC(OC)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O5/c1-5-17-12(13)8-6-9(14-2)11(16-4)10(7-8)15-3/h6-7H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UEOFNBCUGJADBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53 °C | CAS Common Chemistry |
| Name | Ethyl 3,4,5-trimethoxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.99000000000001 Ų | RDKit |
| 53.99 Ų | RDKit | |
| LogP | 1.8890999999999998 | RDKit |
| 1.8891 | RDKit | |
| 1.86 | chempirical lib | |
| Molar Refractivity | 62.05450000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 240.099773612 g/mol | RDKit |
| Boiling Point | 180-181 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 240.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O5.
