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1-Ethenyl-4-(1-Ethoxyethoxy)Benzene
CAS: 157057-20-0 | C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
157057-20-0
Molecular Formula:
C12H16O2
Molecular Mass:
192.26 g/mol
Names and Synonyms:
1-Ethenyl-4-(1-Ethoxyethoxy)Benzene
Benzene, 1-ethenyl-4-(1-ethoxyethoxy)-
1-Ethenyl-4-(1-ethoxyethoxy)benzene
p-(1-Ethoxyethoxy)styrene
PEES
4-(1-Ethoxyethoxy)styrene
1-(1-Ethoxyethoxy)-4-vinylbenzene
Identifiers:
SMILES:
C=Cc1ccc(OC(C)OCC)cc1
InChI:
InChI=1S/C12H16O2/c1-4-11-6-8-12(9-7-11)14-10(3)13-5-2/h4,6-10H,1,5H2,2-3H3
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 | 192.26 g/mol | CAS Common Chemistry |
| 192.25799999999998 g/mol | RDKit | |
| 192.115029752 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C)C=C1)C(OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-4-11-6-8-12(9-7-11)14-10(3)13-5-2/h4,6-10H,1,5H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DTNCNFLLRLHPNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethenyl-4-(1-ethoxyethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.0909000000000013 | RDKit |
| Molar Refractivity | 58.24900000000004 | RDKit |
