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1-Methoxy-2,3,5-Trimethylbenzene
CAS: 20469-61-8 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20469-61-8
- Molecular Formula
- C10H14O
- Molecular Mass
- 150.22 g/mol
Identifiers
CAS Registry Number
20469-61-8
SMILES
COc1cc(C)cc(C)c1C
InChI Key
AWONIZVBKXHWJP-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O/c1-7-5-8(2)9(3)10(6-7)11-4/h5-6H,1-4H3
Names and Synonyms
- 1-Methoxy-2,3,5-Trimethylbenzene Synonym
- Benzene, 1-methoxy-2,3,5-trimethyl- Synonym
- Anisole, 2,3,5-trimethyl- Synonym
- 1-Methoxy-2,3,5-trimethylbenzene Synonym
- 2,3,5-Trimethylanisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.22 g/mol | CAS Common Chemistry |
| 150.22099999999998 g/mol | RDKit | |
| 150.221 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=C(C=C(C1C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O/c1-7-5-8(2)9(3)10(6-7)11-4/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AWONIZVBKXHWJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methoxy-2,3,5-trimethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.6204600000000013 | RDKit |
| 2.6205 | RDKit | |
| 2.54 | chempirical lib | |
| Molar Refractivity | 47.205000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 150.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C10H14O.
