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3,3-Diethoxypropionitrile
CAS: 2032-34-0 | C7H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2032-34-0
Molecular Formula:
C7H13NO2
Molecular Mass:
143.19 g/mol
Names and Synonyms:
3,3-Diethoxypropionitrile
Propanenitrile, 3,3-diethoxy-
Acetaldehyde, cyano-, diethyl acetal
3,3-Diethoxypropanenitrile
Malonaldehydenitrile diethyl acetal
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
Key Properties
Boiling Point
99 °C @ Press: 14 Torr
CAS Common Chemistry
Density
0.95 g/cm³
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 | 143.19 g/mol | CAS Common Chemistry |
| 143.186 g/mol | RDKit | |
| 143.094628656 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9496 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 99 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WBOXEOCWOCJQNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3-Diethoxypropionitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| LogP | 1.29918 | RDKit |
| Molar Refractivity | 37.269999999999996 | RDKit |
