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Molecule
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
Identifiers
CAS Registry Number
57597-62-3
SMILES
COC(CC#N)OC
InChI Key
JYHSJQNYYLGMEI-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO2/c1-7-5(8-2)3-4-6/h5H,3H2,1-2H3
Names and Synonyms
- 3,3-Dimethoxypropionitrile Systematic Name
- Propanenitrile, 3,3-dimethoxy- Synonym
- Acetaldehyde, cyano-, dimethyl acetal Synonym
- 3,3-Dimethoxypropanenitrile Synonym
- 1-Cyano-2,2-dimethoxyethane Synonym
- 3,3-Dimethoxypropionitrile Synonym
- β,β-Dimethoxypropionitrile Synonym
- 2-Cyano-1,1-dimethoxyethane Synonym
- Cyanoacetaldehyde dimethyl acetal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.13 g/mol | CAS Common Chemistry |
| 115.132 g/mol | RDKit | |
| 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 |
| 0.519 | RDKit | |
| Molar Refractivity | 28.035999999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 115.063328528 g/mol | RDKit |
| Boiling Point | 113-116 °C @ 25 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 = 115.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO2.
