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1,2-Dimethoxybenzene
CAS: 91-16-7 | C8H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-16-7
Molecular Formula:
C8H10O2
Molecular Weight:
138.16599999999997 g/mol
Names and Synonyms:
1,2-Dimethoxybenzene
Benzene, 1,2-dimethoxy-
Benzene, o-dimethoxy-
1,2-Dimethoxybenzene
o-Dimethoxybenzene
Pyrocatechol dimethyl ether
Veratrol
Veratrole
O,O-Dimethylcatechol
Methylguaiacol
Catechol dimethyl ether
o-Methoxyanisole
o-Hydroquinone dimethyl ether
2-Methoxyanisole
NSC 16934
Identifiers:
SMILES:
COc1ccccc1OC
InChI:
InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.17 g/mol | Legacy Database |
| density | 1.21 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,2-Dimethoxybenzene None | Legacy Database |
| cas-boiling-point | 206 °C None | Legacy Database |
| cas-canonical-smile | O(C=1C=CC=CC1OC)C None | Legacy Database |
| cas-density | 1.2052 g/cm3 @ Temp: 17 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ABDKAPXRBAPSQN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 22.5 °C None | Legacy Database |
| cas-name | Veratrole None | Legacy Database |
| wikipedia-name | 1,2-Dimethoxybenzene None | Legacy Database |
| LogP | 1.7038 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.16599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 18.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.546000000000014 | RDKit |
