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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
Names and Synonyms:
3,4,5-Triethoxybenzoic Acid
Benzoic acid, 3,4,5-triethoxy-
3,4,5-Triethoxybenzoic acid
NSC 66202
Identifiers:
SMILES:
CCOc1cc(C(=O)O)cc(OCC)c1OCC
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)
Key Properties
Melting Point
108-110 °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 | 254.28 g/mol | CAS Common Chemistry |
| 254.28199999999993 g/mol | RDKit | |
| 254.115423676 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 |
| LogP | 2.5809000000000006 | RDKit |
| Molar Refractivity | 66.90830000000004 | RDKit |
