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Molecule
3-Ethoxypropanenitrile
CAS: 2141-62-0 · C5H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2141-62-0
- Molecular Formula
- C5H9NO
- Molecular Mass
- 99.13 g/mol
Identifiers
CAS Registry Number
2141-62-0
SMILES
CCOCCC#N
InChI Key
DCWQZPJHHVLHSV-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO/c1-2-7-5-3-4-6/h2-3,5H2,1H3
Names and Synonyms
- 3-Ethoxypropanenitrile Synonym
- Propanenitrile, 3-ethoxy- Synonym
- Propionitrile, 3-ethoxy- Synonym
- Propionitrile, β-ethoxy- Synonym
- 3-Ethoxypropanenitrile Synonym
- β-Ethoxypropionitrile Synonym
- 3-Ethoxypropionitrile Synonym
- Ethyl β-cyanoethyl ether Synonym
- NSC 7767 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.13 g/mol | CAS Common Chemistry |
| 99.13300000000001 g/mol | RDKit | |
| 99.133 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8904 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 171 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCOCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO/c1-2-7-5-3-4-6/h2-3,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DCWQZPJHHVLHSV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48.9 °C | CAS Common Chemistry |
| Name | 3-Ethoxypropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 0.9365800000000001 | RDKit |
| 0.9366 | RDKit | |
| 1.0 | chempirical lib | |
| Molar Refractivity | 26.72299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 99.068413908 g/mol | RDKit |
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 = 99.13 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO.
