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Molecule
(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
Identifiers
CAS Registry Number
7148-78-9
SMILES
CCOC(C=Cc1ccccc1)OCC
InChI Key
VYKDEWVAUWARRX-UHFFFAOYSA-N
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
Names and Synonyms
- (3,3-Diethoxy-1-Propen-1-Yl)Benzene Synonym
- Benzene, (3,3-diethoxy-1-propen-1-yl)- Synonym
- Cinnamaldehyde, diethyl acetal Synonym
- Benzene, (3,3-diethoxy-1-propenyl)- Synonym
- (3,3-Diethoxy-1-propen-1-yl)benzene Synonym
- Benzene, (3,3-diethoxypropenyl)- Synonym
- (3,3-Diethoxy-1-propenyl)benzene Synonym
- NSC 53852 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.28 g/mol | CAS Common Chemistry |
| 206.28499999999997 g/mol | RDKit | |
| 206.285 g/mol | RDKit | |
| 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 |
| 3.0989 | RDKit | |
| 3.06 | chempirical lib | |
| Molar Refractivity | 62.51600000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 206.130679816 g/mol | RDKit |
| Boiling Point | 126-127 °C @ 10 Torr | CAS Common Chemistry |
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
180
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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 = 206.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O2.
