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Acetone Cyanohydrin
CAS: 75-86-5 | C4H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-86-5
Molecular Formula:
C4H7NO
Molecular Weight:
85.10600000000001 g/mol
Names and Synonyms:
Acetone Cyanohydrin
2-Methyl-2-hydroxypropanenitrile
NSC 977
NSC 7080
NSC 131093
Dimethyl ketone cyanohydrin
2-Propanone, cyanohydrin
2-Methyl-2-hydroxypropionitrile
2-Hydroxy-2-cyanopropane
2-Cyano-2-hydroxypropane
2-Cyano-2-propanol
2-Hydroxy-2-methylpropionitrile
2-Hydroxyisobutyronitrile
Acetone cyanohydrin
2-Methyllactonitrile
α-Hydroxyisobutyronitrile
2-Hydroxy-2-methylpropanenitrile
Lactonitrile, 2-methyl-
Propanenitrile, 2-hydroxy-2-methyl-
Identifiers:
SMILES:
CC(C)(O)C#N
InChI:
InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 85.11 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Acetone_cyanohydrin None | Legacy Database |
| cas-boiling-point | 95 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | N#CC(O)(C)C None | Legacy Database |
| cas-density | 0.9267 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MWFMGBPGAXYFAR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -19 °C None | Legacy Database |
| cas-name | Acetone cyanohydrin None | Legacy Database |
| wikipedia-name | Acetone cyanohydrin None | Legacy Database |
| LogP | 0.2808800000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 85.10600000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 85.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.910799999999995 | RDKit |
