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Molecule
Lactonitrile
CAS: 78-97-7 · C3H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78-97-7
- Molecular Formula
- C3H5NO
- Molecular Mass
- 71.08 g/mol
Identifiers
CAS Registry Number
78-97-7
SMILES
CC(O)C#N
InChI Key
WOFDVDFSGLBFAC-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3
Names and Synonyms
- Lactonitrile Common Name
- Propanenitrile, 2-hydroxy- Synonym
- Lactonitrile Synonym
- 2-Hydroxypropanenitrile Synonym
- α-Hydroxypropionitrile Synonym
- 2-Hydroxypropionitrile Synonym
- Acetocyanohydrin Synonym
- Acetaldehyde, cyanohydrin Synonym
- (±)-2-Hydroxypropionitrile Synonym
- (±)-2-Hydroxypropanenitrile Synonym
- NSC 7764 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 71.08 g/mol | CAS Common Chemistry |
| 71.07900000000001 g/mol | RDKit | |
| 71.079 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9877 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lactonitrile | CAS Common Chemistry |
| Boiling Point | 221 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WOFDVDFSGLBFAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -40 °C | CAS Common Chemistry |
| Name | Lactonitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
| 44.02 Ų | RDKit | |
| LogP | -0.10922000000000004 | RDKit |
| -0.1092 | RDKit | |
| Molar Refractivity | 17.2938 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 71.03711378 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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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Quick conversion
MW = 71.08 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5NO.
