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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 Weight:
150.22099999999998 g/mol
Names and Synonyms:
1-Methoxy-2,3,5-Trimethylbenzene
Benzene, 1-methoxy-2,3,5-trimethyl-
Anisole, 2,3,5-trimethyl-
1-Methoxy-2,3,5-trimethylbenzene
2,3,5-Trimethylanisole
Identifiers:
SMILES:
COc1cc(C)cc(C)c1C
InChI:
InChI=1S/C10H14O/c1-7-5-8(2)9(3)10(6-7)11-4/h5-6H,1-4H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 150.22 g/mol | Legacy Database |
| cas-canonical-smile | O(C=1C=C(C=C(C1C)C)C)C | Legacy Database | |
| cas-inchi | InChI=1S/C10H14O/c1-7-5-8(2)9(3)10(6-7)11-4/h5-6H,1-4H3 | Legacy Database | |
| cas-inchi-key | InChIKey=AWONIZVBKXHWJP-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1-Methoxy-2,3,5-trimethylbenzene | Legacy Database | |
| LogP | 2.6204600000000013 | RDKit | |
| Molecular | Molecular Weight | 150.22099999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.104465068 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 9.23 Ų | RDKit |
| Molar | Molar Refractivity | 47.205000000000034 | RDKit |
