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1,3-Dimethoxybenzene
CAS: 151-10-0 | C8H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
151-10-0
Molecular Formula:
C8H10O2
Molecular Mass:
138.17 g/mol
Names and Synonyms:
1,3-Dimethoxybenzene
Benzene, 1,3-dimethoxy-
Benzene, m-dimethoxy-
1,3-Dimethoxybenzene
m-Dimethoxybenzene
Resorcinol dimethyl ether
3-Methoxyanisole
m-Methoxyanisole
NSC 8699
3-Methoxyphenyl methyl ether
2,4-Dimethoxybenzene
Identifiers:
SMILES:
COc1cccc(OC)c1
InChI:
InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3
Key Properties
Boiling Point
217.5 °C
CAS Common Chemistry
Melting Point
-52 °C
CAS Common Chemistry
Density
0.97 g/cm³
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 | 138.17 g/mol | CAS Common Chemistry |
| 138.166 g/mol | RDKit | |
| 138.06807956 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.965 g/cm3 @ Temp: 13 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Dimethoxybenzene | CAS Common Chemistry |
| Boiling Point | 217.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=CC(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DPZNOMCNRMUKPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -52 °C | CAS Common Chemistry |
| Name | 1,3-Dimethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.7038 | RDKit |
| Molar Refractivity | 39.546000000000014 | RDKit |
