Back to Search
2-Methoxy-1,4-Dimethylbenzene
CAS: 1706-11-2 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1706-11-2
Molecular Formula:
C9H12O
Molecular Weight:
136.194 g/mol
Names and Synonyms:
2-Methoxy-1,4-Dimethylbenzene
Methoxy-p-xylene
3,6-Dimethylanisole
2,5-Dimethylphenol methyl ether
2-Methoxy-p-xylene
2,5-Dimethylanisole
2-Methoxy-1,4-dimethylbenzene
Anisole, 2,5-dimethyl-
Benzene, 2-methoxy-1,4-dimethyl-
Identifiers:
SMILES:
COc1cc(C)ccc1C
InChI:
InChI=1S/C9H12O/c1-7-4-5-8(2)9(6-7)10-3/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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.194 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 136.088815004 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 0 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 | 9.23 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 2.3120400000000005 | RDKit |
molecular_mass | 136.19 g/mol | Legacy Database |
cas-boiling-point | 194 °C None | Legacy Database |
cas-canonical-smile | O(C1=CC(=CC=C1C)C)C None | Legacy Database |
cas-inchi | InChI=1S/C9H12O/c1-7-4-5-8(2)9(6-7)10-3/h4-6H,1-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=SJZAUIVYZWPNAS-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 90-92 °C None | Legacy Database |
cas-name | 2-Methoxy-1,4-dimethylbenzene None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 42.46800000000002 | RDKit |