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1-Methoxy-3,5-Dimethylbenzene
CAS: 874-63-5 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
874-63-5
Molecular Formula:
C9H12O
Molecular Weight:
136.194 g/mol
Names and Synonyms:
1-Methoxy-3,5-Dimethylbenzene
3,5-Dimethylphenyl methyl ether
NSC 406910
5-Methoxy-m-xylene
5-Methoxy-1,3-dimethylbenzene
5-Methoxy-m-xylene
3,5-Dimethylanisole
1-Methoxy-3,5-dimethylbenzene
Anisole, 3,5-dimethyl-
Benzene, 1-methoxy-3,5-dimethyl-
Identifiers:
SMILES:
COc1cc(C)cc(C)c1
InChI:
InChI=1S/C9H12O/c1-7-4-8(2)6-9(5-7)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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.19 g/mol | Legacy Database |
| cas-boiling-point | 194 °C None | Legacy Database |
| cas-canonical-smile | O(C=1C=C(C=C(C1)C)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H12O/c1-7-4-8(2)6-9(5-7)10-3/h4-6H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JCHJBEZBHANKGA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Methoxy-3,5-dimethylbenzene None | Legacy Database |
| LogP | 2.3120400000000005 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.46800000000002 | RDKit |
