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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
Names and Synonyms:
Lactonitrile
Propanenitrile, 2-hydroxy-
Lactonitrile
2-Hydroxypropanenitrile
α-Hydroxypropionitrile
2-Hydroxypropionitrile
Acetocyanohydrin
Acetaldehyde, cyanohydrin
(±)-2-Hydroxypropionitrile
(±)-2-Hydroxypropanenitrile
NSC 7764
Identifiers:
SMILES:
CC(O)C#N
InChI:
InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3
Key Properties
Boiling Point
221 °C
CAS Common Chemistry
Melting Point
-40 °C
CAS Common Chemistry
Density
0.99 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 71.08 g/mol | CAS Common Chemistry |
| 71.07900000000001 g/mol | RDKit | |
| 71.03711378 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9877 g/cm3 @ Temp: 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 |
| LogP | -0.10922000000000004 | RDKit |
| Molar Refractivity | 17.2938 | RDKit |
