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(3,3-Diethoxy-1-Propen-1-Yl)Benzene
CAS: 7148-78-9 | C13H18O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
7148-78-9
Molecular Formula:
C13H18O2
Molecular Mass:
206.28 g/mol
Names and Synonyms:
(3,3-Diethoxy-1-Propen-1-Yl)Benzene
Benzene, (3,3-diethoxy-1-propen-1-yl)-
Cinnamaldehyde, diethyl acetal
Benzene, (3,3-diethoxy-1-propenyl)-
(3,3-Diethoxy-1-propen-1-yl)benzene
Benzene, (3,3-diethoxypropenyl)-
(3,3-Diethoxy-1-propenyl)benzene
NSC 53852
Identifiers:
SMILES:
CCOC(C=Cc1ccccc1)OCC
InChI:
InChI=1S/C13H18O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-11,13H,3-4H2,1-2H3
Key Properties
Boiling Point
126-127 °C @ Press: 10 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 | 206.28 g/mol | CAS Common Chemistry |
| 206.28499999999997 g/mol | RDKit | |
| 206.130679816 g/mol | RDKit | |
| Boiling Point | 126-127 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O(CC)C(OCC)C=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-11,13H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VYKDEWVAUWARRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (3,3-Diethoxy-1-propen-1-yl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.0989000000000013 | RDKit |
| Molar Refractivity | 62.51600000000005 | RDKit |
