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3,5-Dimethoxytoluene
CAS: 4179-19-5 | C9H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4179-19-5
Molecular Formula:
C9H12O2
Molecular Weight:
152.19299999999998 g/mol
Names and Synonyms:
3,5-Dimethoxytoluene
NSC 72352
5-Methyl-1,3-dimethoxybenzene
1-Methyl-3,5-dimethoxybenzene
3,5-Dimethoxytoluene
5-Methylresorcinol dimethyl ether
Orcinol dimethyl ether
1,3-Dimethoxy-5-methylbenzene
Toluene, 3,5-dimethoxy-
Benzene, 1,3-dimethoxy-5-methyl-
Identifiers:
SMILES:
COc1cc(C)cc(OC)c1
InChI:
InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.19 g/mol | Legacy Database |
| cas-boiling-point | 244 °C | Legacy Database | |
| cas-canonical-smile | O(C=1C=C(OC)C=C(C1)C)C | Legacy Database | |
| cas-inchi | InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=RIZBLVRXRWHLFA-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 145-147 °C | Legacy Database | |
| cas-name | 3,5-Dimethoxytoluene | Legacy Database | |
| LogP | 2.0122199999999997 | RDKit | |
| Molecular | Molecular Weight | 152.19299999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.083729624 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 18.46 Ų | RDKit |
| Molar | Molar Refractivity | 44.28300000000003 | RDKit |
