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Molecule
Benzoic Acid, 2,4-Dimethoxy-, Methyl Ester
CAS: 2150-41-6 · C10H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2150-41-6
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
2150-41-6
SMILES
COC(=O)c1ccc(OC)cc1OC
InChI Key
IHIJFZWLGPEYPJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-12-7-4-5-8(10(11)14-3)9(6-7)13-2/h4-6H,1-3H3
Names and Synonyms
- Benzoic Acid, 2,4-Dimethoxy-, Methyl Ester Synonym
- Benzoic acid, 2,4-dimethoxy-, methyl ester Synonym
- Methyl 2,4-dimethoxybenzoate Synonym
- 2,4-Dimethoxybenzoic acid methyl ester Synonym
- NSC 49277 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 | |
| Boiling Point | 293-296 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=C(OC)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-12-7-4-5-8(10(11)14-3)9(6-7)13-2/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IHIJFZWLGPEYPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2,4-dimethoxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 1.4904 | RDKit |
| 1.37 | chempirical lib | |
| Molar Refractivity | 50.88550000000003 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
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
