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Molecule
3,3-Diethoxypropionitrile
CAS: 2032-34-0 · C7H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2032-34-0
- Molecular Formula
- C7H13NO2
- Molecular Mass
- 143.19 g/mol
Identifiers
CAS Registry Number
2032-34-0
SMILES
CCOC(CC#N)OCC
InChI Key
WBOXEOCWOCJQNK-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-5H2,1-2H3
Names and Synonyms
- 3,3-Diethoxypropionitrile Synonym
- Propanenitrile, 3,3-diethoxy- Synonym
- Acetaldehyde, cyano-, diethyl acetal Synonym
- 3,3-Diethoxypropanenitrile Synonym
- Malonaldehydenitrile diethyl acetal Synonym
- 3,3-Diethoxypropionitrile Synonym
- Cyanoacetaldehyde diethylacetal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.19 g/mol | CAS Common Chemistry |
| 143.186 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9496 g/cm3 @ 20 °C | 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 |
| 1.2992 | RDKit | |
| Molar Refractivity | 37.269999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 143.094628656 g/mol | RDKit |
| Boiling Point | 99 °C @ 14 Torr | CAS Common Chemistry |
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 = 143.19 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
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