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Molecule
Benzoic Acid, 2,6-Dimethoxy-, Methyl Ester
CAS: 2065-27-2 · C10H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2065-27-2
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
2065-27-2
SMILES
COC(=O)c1c(OC)cccc1OC
InChI Key
XLXVNKPXOIYLLE-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-12-7-5-4-6-8(13-2)9(7)10(11)14-3/h4-6H,1-3H3
Names and Synonyms
- Benzoic Acid, 2,6-Dimethoxy-, Methyl Ester Synonym
- Benzoic acid, 2,6-dimethoxy-, methyl ester Synonym
- Methyl 2,6-dimethoxybenzoate Synonym
- 2,6-Dimethoxybenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.202 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C(OC)=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-12-7-5-4-6-8(13-2)9(7)10(11)14-3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XLXVNKPXOIYLLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | Benzoic acid, 2,6-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 |
| Boiling Point | 160-172 °C @ 14 Torr | CAS Common Chemistry |
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.
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MW = 196.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4.
