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1,2,3-Trimethoxybenzene
CAS: 634-36-6 | C9H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
634-36-6
Molecular Formula:
C9H12O3
Molecular Mass:
168.19 g/mol
Names and Synonyms:
1,2,3-Trimethoxybenzene
Benzene, 1,2,3-trimethoxy-
Pyrogallol trimethyl ether
Tri-O-methylpyrogallol
3,4,5-Trimethoxybenzole
NSC 10124
Pyrogallol trimethoxy ether
1,2,6-Trimethoxybenzene
1,2,3-Trimethoxybenzene
Methylsyringol
Identifiers:
SMILES:
COc1cccc(OC)c1OC
InChI:
InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3
Key Properties
Boiling Point
235 °C
CAS Common Chemistry
Melting Point
48.5 °C
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 | 168.19 g/mol | CAS Common Chemistry |
| 168.19199999999998 g/mol | RDKit | |
| 168.078644244 g/mol | RDKit | |
| Boiling Point | 235 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=CC(OC)=C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRUILBNAQILVHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48.5 °C | CAS Common Chemistry |
| Name | 1,2,3-Trimethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.7124 | RDKit |
| Molar Refractivity | 46.09800000000003 | RDKit |
