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[2-(1-Ethoxyethoxy)Ethyl]Benzene
CAS: 2556-10-7 | C12H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2556-10-7
Molecular Formula:
C12H18O2
Molecular Mass:
194.27 g/mol
Names and Synonyms:
[2-(1-Ethoxyethoxy)Ethyl]Benzene
Benzene, [2-(1-ethoxyethoxy)ethyl]-
Acetaldehyde, ethyl phenethyl acetal
Ethane, 1-ethoxy-1-(phenethyloxy)-
[2-(1-Ethoxyethoxy)ethyl]benzene
Acetaldehyde ethyl 2-phenylethyl acetal
1-Ethoxy-1-(2′-phenylethoxy)ethane
Efetaal
1-(2-((1-(Ethyloxy)ethyl)oxy)ethyl)benzene
Identifiers:
SMILES:
CCOC(C)OCCc1ccccc1
InChI:
InChI=1S/C12H18O2/c1-3-13-11(2)14-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
Key Properties
Boiling Point
67-70 °C @ Press: 7 Torr
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 | 194.27 g/mol | CAS Common Chemistry |
| 194.27400000000003 g/mol | RDKit | |
| 194.130679816 g/mol | RDKit | |
| Boiling Point | 67-70 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | O(CC)C(OCCC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O2/c1-3-13-11(2)14-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QQDGMPOYFGNLMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [2-(1-Ethoxyethoxy)ethyl]benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.6282000000000005 | RDKit |
| Molar Refractivity | 57.18600000000004 | RDKit |
