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4,4-Dimethoxybutanenitrile
CAS: 14618-78-1 | C6H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14618-78-1
Molecular Formula:
C6H11NO2
Molecular Mass:
129.16 g/mol
Names and Synonyms:
4,4-Dimethoxybutanenitrile
Butanenitrile, 4,4-dimethoxy-
Succinaldehydonitrile, dimethyl acetal
Butyronitrile, 4,4-dimethoxy-
4,4-Dimethoxybutanenitrile
4,4-Dimethoxybutyronitrile
3-Cyanopropionaldehyde dimethyl acetal
β-Cyanopropionaldehyde dimethylacetal
3-Cyanopropanal dimethyl acetal
1,1-Dimethoxy-3-cyanopropane
Identifiers:
SMILES:
COC(CCC#N)OC
InChI:
InChI=1S/C6H11NO2/c1-8-6(9-2)4-3-5-7/h6H,3-4H2,1-2H3
Key Properties
Boiling Point
93 °C @ Press: 17 Torr
CAS Common Chemistry
Density
0.99 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 | 129.16 g/mol | CAS Common Chemistry |
| 129.159 g/mol | RDKit | |
| 129.078978592 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.992 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Boiling Point | 93 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCC(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO2/c1-8-6(9-2)4-3-5-7/h6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XJHNCGVHPLDMRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4-Dimethoxybutanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| LogP | 0.90908 | RDKit |
| Molar Refractivity | 32.652999999999984 | RDKit |
