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3,3-Dimethoxypropionitrile
CAS: 57597-62-3 | C5H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57597-62-3
Molecular Formula:
C5H9NO2
Molecular Weight:
115.132 g/mol
Names and Synonyms:
3,3-Dimethoxypropionitrile
Cyanoacetaldehyde dimethyl acetal
2-Cyano-1,1-dimethoxyethane
β,β-Dimethoxypropionitrile
3,3-Dimethoxypropionitrile
1-Cyano-2,2-dimethoxyethane
3,3-Dimethoxypropanenitrile
Acetaldehyde, cyano-, dimethyl acetal
Propanenitrile, 3,3-dimethoxy-
Identifiers:
SMILES:
COC(CC#N)OC
InChI:
InChI=1S/C5H9NO2/c1-7-5(8-2)3-4-6/h5H,3H2,1-2H3
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 |
|---|---|---|
| cas-inchi | InChI=1S/C5H9NO2/c1-7-5(8-2)3-4-6/h5H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JYHSJQNYYLGMEI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,3-Dimethoxypropionitrile None | Legacy Database |
| molecular_mass | 115.13 g/mol | Legacy Database |
| cas-boiling-point | 113-116 °C @ Press: 25 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC(OC)OC None | Legacy Database |
| LogP | 0.51898 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.132 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | 28.035999999999987 | RDKit |
