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Molecule
Diethoxyacetonitrile
CAS: 6136-93-2 · C6H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6136-93-2
- Molecular Formula
- C6H11NO2
- Molecular Mass
- 129.16 g/mol
Identifiers
CAS Registry Number
6136-93-2
SMILES
CCOC(C#N)OCC
InChI Key
UDELMRIGXNCYLU-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO2/c1-3-8-6(5-7)9-4-2/h6H,3-4H2,1-2H3
Names and Synonyms
- Diethoxyacetonitrile Common Name
- Acetonitrile, 2,2-diethoxy- Synonym
- Formaldehyde, cyano-, diethyl acetal Synonym
- Acetonitrile, diethoxy- Synonym
- 2,2-Diethoxyacetonitrile Synonym
- Diethoxyacetonitrile 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 | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9288 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 55-56 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO2/c1-3-8-6(5-7)9-4-2/h6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UDELMRIGXNCYLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethoxyacetonitrile | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO2.
