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1-Ethyl-4-Methoxybenzene
CAS: 1515-95-3 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1515-95-3
Molecular Formula:
C9H12O
Molecular Mass:
136.19 g/mol
Names and Synonyms:
1-Ethyl-4-Methoxybenzene
Benzene, 1-ethyl-4-methoxy-
Anisole, p-ethyl-
1-Ethyl-4-methoxybenzene
p-Ethylanisole
4-Ethylanisole
4-Methoxyethylbenzene
p-Ethylmethoxybenzene
Methyl p-ethylphenyl ether
p-Methoxyethylbenzene
1-Methoxy-4-ethylbenzene
4-Ethylmethoxybenzene
NSC 5294
4-Ethyl-1-methoxybenzene
4-Methoxy-1-ethylbenzene
4-Methoxyphenylethane
Identifiers:
SMILES:
CCc1ccc(OC)cc1
InChI:
InChI=1S/C9H12O/c1-3-8-4-6-9(10-2)7-5-8/h4-7H,3H2,1-2H3
Key Properties
Boiling Point
198 °C
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 | |
| 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 |
| Molar Refractivity | 42.37200000000002 | RDKit |
