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Molecule
3,4,5-Triethoxybenzoic Acid
CAS: 6970-19-0 · C13H18O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6970-19-0
- Molecular Formula
- C13H18O5
- Molecular Mass
- 254.28 g/mol
Identifiers
CAS Registry Number
6970-19-0
SMILES
CCOc1cc(C(=O)O)cc(OCC)c1OCC
InChI Key
YCENSLDYFDZUMO-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O5/c1-4-16-10-7-9(13(14)15)8-11(17-5-2)12(10)18-6-3/h7-8H,4-6H2,1-3H3,(H,14,15)
Names and Synonyms
- 3,4,5-Triethoxybenzoic Acid Systematic Name
- Benzoic acid, 3,4,5-triethoxy- Synonym
- 3,4,5-Triethoxybenzoic acid Synonym
- NSC 66202 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.28 g/mol | CAS Common Chemistry |
| 254.28199999999993 g/mol | RDKit | |
| 254.282 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OCC)=C(OCC)C(OCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O5/c1-4-16-10-7-9(13(14)15)8-11(17-5-2)12(10)18-6-3/h7-8H,4-6H2,1-3H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=YCENSLDYFDZUMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-110 °C | CAS Common Chemistry |
| Name | 3,4,5-Triethoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.99000000000001 Ų | RDKit |
| 64.99 Ų | RDKit | |
| LogP | 2.5809000000000006 | RDKit |
| 2.5809 | RDKit | |
| Molar Refractivity | 66.90830000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 254.115423676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 254.28 g/mol. Edit any field — others recompute live.
