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Molecule
Acetone Cyanohydrin
CAS: 75-86-5 · C4H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75-86-5
- Molecular Formula
- C4H7NO
- Molecular Mass
- 85.11 g/mol
Identifiers
CAS Registry Number
75-86-5
SMILES
CC(C)(O)C#N
InChI Key
MWFMGBPGAXYFAR-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
Names and Synonyms
- Acetone Cyanohydrin Common Name
- Propanenitrile, 2-hydroxy-2-methyl- Synonym
- Lactonitrile, 2-methyl- Synonym
- 2-Hydroxy-2-methylpropanenitrile Synonym
- α-Hydroxyisobutyronitrile Synonym
- 2-Methyllactonitrile Synonym
- Acetone cyanohydrin Synonym
- 2-Hydroxyisobutyronitrile Synonym
- 2-Hydroxy-2-methylpropionitrile Synonym
- 2-Cyano-2-propanol Synonym
- 2-Cyano-2-hydroxypropane Synonym
- 2-Hydroxy-2-cyanopropane Synonym
- 2-Methyl-2-hydroxypropionitrile Synonym
- 2-Propanone, cyanohydrin Synonym
- Dimethyl ketone cyanohydrin Synonym
- NSC 131093 Synonym
- NSC 7080 Synonym
- NSC 977 Synonym
- 2-Methyl-2-hydroxypropanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.11 g/mol | CAS Common Chemistry |
| 85.10600000000001 g/mol | RDKit | |
| 85.106 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9267 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetone_cyanohydrin | CAS Common Chemistry |
| Canonical SMILES | N#CC(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MWFMGBPGAXYFAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -19 °C | CAS Common Chemistry |
| Name | Acetone cyanohydrin | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.2808800000000001 | RDKit |
| 0.2809 | RDKit | |
| Molar Refractivity | 21.910799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 85.052763844 g/mol | RDKit |
| Boiling Point | 95 °C @ 760 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 |
|---|
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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Quick conversion
MW = 85.11 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO.
