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(2-Methoxyethyl)Benzene
CAS: 3558-60-9 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3558-60-9
Molecular Formula:
C9H12O
Molecular Mass:
136.19 g/mol
Names and Synonyms:
(2-Methoxyethyl)Benzene
Benzene, (2-methoxyethyl)-
Ether, methyl phenethyl
(2-Methoxyethyl)benzene
Methyl 2-phenethyl ether
Methyl phenethyl ether
β-Phenylethyl methyl ether
1-Methoxy-2-phenylethane
Kewda ether
2-Phenylethyl methyl ether
NSC 81229
Pandanol
Methyl 2-phenylethyl ether
Identifiers:
SMILES:
COCCc1ccccc1
InChI:
InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
Key Properties
Boiling Point
190-195 °C
CAS Common Chemistry
Density
1.06 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.19 g/mol | CAS Common Chemistry |
| 136.194 g/mol | RDKit | |
| 136.088815004 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0617 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 190-195 °C | CAS Common Chemistry |
| Canonical SMILES | O(C)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CQLYXIUHVFRXLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (2-Methoxyethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.8755 | RDKit |
| Molar Refractivity | 42.02200000000002 | RDKit |
