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Molecule
3-Ethoxy-2-Propenenitrile
CAS: 61310-53-0 · C5H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61310-53-0
- Molecular Formula
- C5H7NO
- Molecular Mass
- 97.12 g/mol
Identifiers
CAS Registry Number
61310-53-0
SMILES
CCOC=CC#N
InChI Key
HUPVIAINOSTNBJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NO/c1-2-7-5-3-4-6/h3,5H,2H2,1H3
Names and Synonyms
- 3-Ethoxy-2-Propenenitrile Systematic Name
- 2-Propenenitrile, 3-ethoxy- Synonym
- Acrylonitrile, 3-ethoxy- Synonym
- 3-Ethoxy-2-propenenitrile Synonym
- 3-Ethoxyacrylonitrile Synonym
- β-Ethoxyacrylonitrile Synonym
- NSC 27790 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 97.12 g/mol | CAS Common Chemistry |
| 97.117 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.925 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CC=COCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H7NO/c1-2-7-5-3-4-6/h3,5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUPVIAINOSTNBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethoxy-2-propenenitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 1.06018 | RDKit |
| 1.0602 | RDKit | |
| Molar Refractivity | 26.37899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 97.052763844 g/mol | RDKit |
| Boiling Point | 71-72 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 97.12 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7NO.
