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Molecule
(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
Identifiers
CAS Registry Number
3558-60-9
SMILES
COCCc1ccccc1
InChI Key
CQLYXIUHVFRXLT-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
Names and Synonyms
- (2-Methoxyethyl)Benzene Common Name
- Benzene, (2-methoxyethyl)- Synonym
- Ether, methyl phenethyl Synonym
- (2-Methoxyethyl)benzene Synonym
- Methyl 2-phenethyl ether Synonym
- Methyl phenethyl ether Synonym
- β-Phenylethyl methyl ether Synonym
- 1-Methoxy-2-phenylethane Synonym
- Kewda ether Synonym
- 2-Phenylethyl methyl ether Synonym
- NSC 81229 Synonym
- Pandanol Synonym
- Methyl 2-phenylethyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.19 g/mol | CAS Common Chemistry |
| 136.194 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0617 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 136.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 136.19 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O.
