Back to Search
3-Methoxycatechol
CAS: 934-00-9 | C7H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
934-00-9
Molecular Formula:
C7H8O3
Molecular Weight:
140.13799999999998 g/mol
Names and Synonyms:
3-Methoxycatechol
1,2-Benzenediol, 3-methoxy-
Pyrocatechol, 3-methoxy-
3-Methoxy-1,2-benzenediol
3-Methoxycatechol
3-Methoxypyrocatechol
Pyrogallol 1-monomethyl ether
Pyrogallol 1-methyl ether
2,3-Dihydroxyanisole
1,2-Dihydroxy-3-methoxybenzene
2-Hydroxy-3-methoxyphenol
6-Methoxycatechol
3-Methoxy-o-hydroquinone
3-Methoxy-1,2-dihydroxybenzene
1-O-Methylpyrogallol
NSC 66525
Identifiers:
SMILES:
COc1cccc(O)c1O
InChI:
InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.14 g/mol | Legacy Database |
| cas-boiling-point | 129 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | OC1=CC=CC(OC)=C1O None | Legacy Database |
| cas-inchi | InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LPYUENQFPVNPHY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 42.8 °C None | Legacy Database |
| cas-name | 3-Methoxycatechol None | Legacy Database |
| LogP | 1.1063999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.13799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.69 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.323600000000006 | RDKit |
