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Molecule
3,4-Diethoxybenzoic Acid
CAS: 5409-31-4 · C11H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5409-31-4
- Molecular Formula
- C11H14O4
- Molecular Mass
- 210.23 g/mol
Identifiers
CAS Registry Number
5409-31-4
SMILES
CCOc1ccc(C(=O)O)cc1OCC
InChI Key
VVKCVAPLTRZJHH-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O4/c1-3-14-9-6-5-8(11(12)13)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3,(H,12,13)
Names and Synonyms
- 3,4-Diethoxybenzoic Acid Systematic Name
- Benzoic acid, 3,4-diethoxy- Synonym
- 3,4-Diethoxybenzoic acid Synonym
- NSC 10903 Synonym
- NSC 8515 Synonym
- 3,4-Bis(ethyloxy)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.23 g/mol | CAS Common Chemistry |
| 210.22899999999996 g/mol | RDKit | |
| 210.229 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OCC)C(OCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O4/c1-3-14-9-6-5-8(11(12)13)7-10(9)15-4-2/h5-7H,3-4H2,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=VVKCVAPLTRZJHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C | CAS Common Chemistry |
| Name | 3,4-Diethoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 2.1822 | RDKit |
| Molar Refractivity | 55.73930000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 210.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 210.23 g/mol. Edit any field — others recompute live.
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