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Molecule
1-Ethyl-4-Methoxybenzene
CAS: 1515-95-3 · C9H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1515-95-3
- Molecular Formula
- C9H12O
- Molecular Mass
- 136.19 g/mol
Identifiers
CAS Registry Number
1515-95-3
SMILES
CCc1ccc(OC)cc1
InChI Key
HDNRAPAFJLXKBV-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O/c1-3-8-4-6-9(10-2)7-5-8/h4-7H,3H2,1-2H3
Names and Synonyms
- 1-Ethyl-4-Methoxybenzene Synonym
- Benzene, 1-ethyl-4-methoxy- Synonym
- Anisole, p-ethyl- Synonym
- 1-Ethyl-4-methoxybenzene Synonym
- p-Ethylanisole Synonym
- 4-Ethylanisole Synonym
- 4-Methoxyethylbenzene Synonym
- p-Ethylmethoxybenzene Synonym
- Methyl p-ethylphenyl ether Synonym
- p-Methoxyethylbenzene Synonym
- 1-Methoxy-4-ethylbenzene Synonym
- 4-Ethylmethoxybenzene Synonym
- NSC 5294 Synonym
- 4-Ethyl-1-methoxybenzene Synonym
- 4-Methoxy-1-ethylbenzene Synonym
- 4-Methoxyphenylethane 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 | |
| Boiling Point | 198 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(C=C1)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-3-8-4-6-9(10-2)7-5-8/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HDNRAPAFJLXKBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethyl-4-methoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.2576 | RDKit |
| 2.15 | chempirical lib | |
| Molar Refractivity | 42.37200000000002 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O.
