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Molecule
3,3-Diethoxy-1-Propene
CAS: 3054-95-3 · C7H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3054-95-3
- Molecular Formula
- C7H14O2
- Molecular Mass
- 130.19 g/mol
Identifiers
CAS Registry Number
3054-95-3
SMILES
C=CC(OCC)OCC
InChI Key
MCIPQLOKVXSHTD-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3
Names and Synonyms
- 3,3-Diethoxy-1-Propene Synonym
- 1-Propene, 3,3-diethoxy- Synonym
- Acrylylaldehyde diethyl acetal Synonym
- NSC 60135 Synonym
- Acrolein, diethyl acetal Synonym
- Propene, 3,3-diethoxy- Synonym
- 3,3-Diethoxy-1-propene Synonym
- 1,1-Diethoxy-2-propene Synonym
- Propenal diethyl acetal Synonym
- Acrylaldehyde diethyl acetal Synonym
- 3,3-Diethoxypropene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.19 g/mol | CAS Common Chemistry |
| 130.18699999999998 g/mol | RDKit | |
| 130.187 g/mol | RDKit | |
| Boiling Point | 123.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC)C(OCC)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MCIPQLOKVXSHTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-124 °C | CAS Common Chemistry |
| Name | 3,3-Diethoxy-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.5715 | RDKit |
| Molar Refractivity | 37.236999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 130.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 130.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O2.
