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3,3-Diethoxy-1-Propene
CAS: 3054-95-3 | C7H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3054-95-3
Molecular Formula:
C7H14O2
Molecular Weight:
130.18699999999998 g/mol
Names and Synonyms:
3,3-Diethoxy-1-Propene
1-Propene, 3,3-diethoxy-
Acrylylaldehyde diethyl acetal
NSC 60135
Acrolein, diethyl acetal
Propene, 3,3-diethoxy-
3,3-Diethoxy-1-propene
1,1-Diethoxy-2-propene
Propenal diethyl acetal
Acrylaldehyde diethyl acetal
3,3-Diethoxypropene
Identifiers:
SMILES:
C=CC(OCC)OCC
InChI:
InChI=1S/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 130.19 g/mol | Legacy Database |
| cas-boiling-point | 123.5 °C None | Legacy Database |
| cas-canonical-smile | O(CC)C(OCC)C=C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MCIPQLOKVXSHTD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 120-124 °C None | Legacy Database |
| cas-name | 3,3-Diethoxy-1-propene None | Legacy Database |
| LogP | 1.5715 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.18699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 18.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.236999999999995 | RDKit |
