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3,4,5-Trimethoxytoluene
CAS: 6443-69-2 | C10H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6443-69-2
Molecular Formula:
C10H14O3
Molecular Mass:
182.22 g/mol
Names and Synonyms:
3,4,5-Trimethoxytoluene
Benzene, 1,2,3-trimethoxy-5-methyl-
Toluene, 3,4,5-trimethoxy-
1,2,3-Trimethoxy-5-methylbenzene
3,4,5-Trimethoxytoluene
1-Methyl-3,4,5-trimethoxybenzene
3,4,5-Trimethoxy-1-methylbenzene
5-Methylpyrogallol trimethyl ether
2,6-Dimethoxy-4-methylanisole
5-Methyl-1,2,3-trimethoxybenzene
Identifiers:
SMILES:
COc1cc(C)cc(OC)c1OC
InChI:
InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3
Key Properties
Boiling Point
68 °C @ Press: 0.03 Torr
CAS Common Chemistry
Melting Point
32.7-35.4 °C @ Solvent: Water
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 | 182.22 g/mol | CAS Common Chemistry |
| 182.21899999999997 g/mol | RDKit | |
| 182.094294308 g/mol | RDKit | |
| Boiling Point | 68 °C @ Press: 0.03 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=C(C=C(OC)C1OC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KCIZTNZGSBSSRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32.7-35.4 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 3,4,5-Trimethoxytoluene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.0208199999999996 | RDKit |
| Molar Refractivity | 50.835000000000036 | RDKit |
