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2,5-Dimethoxytoluene
CAS: 24599-58-4 | C9H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24599-58-4
Molecular Formula:
C9H12O2
Molecular Weight:
152.19299999999998 g/mol
Names and Synonyms:
2,5-Dimethoxytoluene
Benzene, 1,4-dimethoxy-2-methyl-
Toluene, 2,5-dimethoxy-
1,4-Dimethoxy-2-methylbenzene
Methylhydroquinone dimethyl ether
2,5-Dimethoxytoluene
2-Methylhydroquinone dimethyl ether
2-Methyl-1,4-dimethoxybenzene
NSC 149950
2-Methyl-1,4-bis(methyloxy)benzene
1-Methyl-2,5-dimethoxybenzene
Identifiers:
SMILES:
COc1ccc(OC)c(C)c1
InChI:
InChI=1S/C9H12O2/c1-7-6-8(10-2)4-5-9(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 | 214-218 °C | Legacy Database | |
| cas-canonical-smile | O(C1=CC=C(OC)C(=C1)C)C | Legacy Database | |
| cas-inchi | InChI=1S/C9H12O2/c1-7-6-8(10-2)4-5-9(7)11-3/h4-6H,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=IQISOVKPFBLQIQ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 40-40.5 °C | Legacy Database | |
| cas-name | 2,5-Dimethoxytoluene | Legacy Database | |
| LogP | 2.01222 | 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 | 44.28300000000002 | RDKit |
