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Malonaldehydenitrile diethyl acetal
CAS: 2032-34-0 | C7H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2032-34-0
Molecular Formula:
C7H13NO2
Molecular Weight:
143.186 g/mol
Names and Synonyms:
Malonaldehydenitrile diethyl acetal
3,3-Diethoxypropionitrile
Propanenitrile, 3,3-diethoxy-
Acetaldehyde, cyano-, diethyl acetal
3,3-Diethoxypropanenitrile
3,3-Diethoxypropionitrile
Cyanoacetaldehyde diethylacetal
Identifiers:
SMILES:
CCOC(CC#N)OCC
InChI:
InChI=1S/C7H13NO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-5H2,1-2H3
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 | 143.19 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| cas-boiling-point | 99 °C @ Press: 14 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC(OCC)OCC None | Legacy Database |
| cas-density | 0.9496 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H13NO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WBOXEOCWOCJQNK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,3-Diethoxypropionitrile None | Legacy Database |
| LogP | 1.29918 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.186 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.094628656 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 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 | 42.25 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.269999999999996 | RDKit |
