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Molecule
3,5-Dimethoxy-4-Methylbenzoic Acid
CAS: 61040-81-1 · C10H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61040-81-1
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
61040-81-1
SMILES
COc1cc(C(=O)O)cc(OC)c1C
InChI Key
QIBMVRYNEXOCCF-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-6-8(13-2)4-7(10(11)12)5-9(6)14-3/h4-5H,1-3H3,(H,11,12)
Names and Synonyms
- 3,5-Dimethoxy-4-Methylbenzoic Acid Systematic Name
- Benzoic acid, 3,5-dimethoxy-4-methyl- Synonym
- p-Toluic acid, 3,5-dimethoxy- Synonym
- 3,5-Dimethoxy-4-methylbenzoic acid Synonym
- 3,5-Dimethoxy-p-toluic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.20199999999997 g/mol | RDKit | |
| 196.202 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OC)=C(C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-6-8(13-2)4-7(10(11)12)5-9(6)14-3/h4-5H,1-3H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QIBMVRYNEXOCCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | 3,5-Dimethoxy-4-methylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 1.71042 | RDKit |
| 1.7104 | RDKit | |
| Molar Refractivity | 51.24230000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 196.073558864 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 = 196.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4.
