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Molecule
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
Identifiers
CAS Registry Number
14618-78-1
SMILES
COC(CCC#N)OC
InChI Key
XJHNCGVHPLDMRK-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO2/c1-8-6(9-2)4-3-5-7/h6H,3-4H2,1-2H3
Names and Synonyms
- 4,4-Dimethoxybutanenitrile Synonym
- Butanenitrile, 4,4-dimethoxy- Synonym
- Succinaldehydonitrile, dimethyl acetal Synonym
- Butyronitrile, 4,4-dimethoxy- Synonym
- 4,4-Dimethoxybutanenitrile Synonym
- 4,4-Dimethoxybutyronitrile Synonym
- 3-Cyanopropionaldehyde dimethyl acetal Synonym
- β-Cyanopropionaldehyde dimethylacetal Synonym
- 3-Cyanopropanal dimethyl acetal Synonym
- 1,1-Dimethoxy-3-cyanopropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.16 g/mol | CAS Common Chemistry |
| 129.159 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.992 g/cm3 @ 23 °C | 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 |
| 0.9091 | RDKit | |
| Molar Refractivity | 32.652999999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 129.078978592 g/mol | RDKit |
| Boiling Point | 93 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 129.16 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO2.
