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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 Mass:
115.13 g/mol
Names and Synonyms:
3,3-Dimethoxypropionitrile
Propanenitrile, 3,3-dimethoxy-
Acetaldehyde, cyano-, dimethyl acetal
3,3-Dimethoxypropanenitrile
1-Cyano-2,2-dimethoxyethane
3,3-Dimethoxypropionitrile
β,β-Dimethoxypropionitrile
2-Cyano-1,1-dimethoxyethane
Cyanoacetaldehyde dimethyl acetal
Identifiers:
SMILES:
COC(CC#N)OC
InChI:
InChI=1S/C5H9NO2/c1-7-5(8-2)3-4-6/h5H,3H2,1-2H3
Key Properties
Boiling Point
113-116 °C @ Press: 25 Torr
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 | 115.13 g/mol | CAS Common Chemistry |
| 115.132 g/mol | RDKit | |
| 115.063328528 g/mol | RDKit | |
| Boiling Point | 113-116 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO2/c1-7-5(8-2)3-4-6/h5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JYHSJQNYYLGMEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3-Dimethoxypropionitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| LogP | 0.51898 | RDKit |
| Molar Refractivity | 28.035999999999987 | RDKit |
