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Benzoic Acid, 2,6-Dimethoxy-, Methyl Ester
CAS: 2065-27-2 | C10H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2065-27-2
Molecular Formula:
C10H12O4
Molecular Mass:
196.20 g/mol
Names and Synonyms:
Benzoic Acid, 2,6-Dimethoxy-, Methyl Ester
Benzoic acid, 2,6-dimethoxy-, methyl ester
Methyl 2,6-dimethoxybenzoate
2,6-Dimethoxybenzoic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1c(OC)cccc1OC
InChI:
InChI=1S/C10H12O4/c1-12-7-5-4-6-8(13-2)9(7)10(11)14-3/h4-6H,1-3H3
Key Properties
Boiling Point
160-172 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
88 °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 | 196.20 g/mol | CAS Common Chemistry |
| 196.202 g/mol | RDKit | |
| 196.073558864 g/mol | RDKit | |
| Boiling Point | 160-172 °C @ Press: 14 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.4904 | RDKit |
| Molar Refractivity | 50.88550000000003 | RDKit |
