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Identification
Name Acetone Cyanohydrin
Accession Number DB02203 (EXPT00968)
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories Not Available
CAS number 75-86-5
Weight Average: 85.1045
Monoisotopic: 85.052763851
Chemical Formula C4H7NO
InChI Key InChIKey=MWFMGBPGAXYFAR-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
Plain Text
IUPAC Name
2-hydroxy-2-methylpropanenitrile
SMILES
CC(C)(O)C#N
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action Not Available
Absorption Not Available
Volume of distribution Not Available
Protein binding Not Available
Metabolism Not Available
Route of elimination Not Available
Half life Not Available
Clearance Not Available
Toxicity Not Available
Affected organisms Not Available
Pathways Not Available
Pharmacoeconomics
Manufacturers Not Available
Packagers Not Available
Dosage forms Not Available
Prices Not Available
Patents Not Available
Properties
State solid
Experimental Properties
Property Value Source
melting point -19 °C PhysProp
boiling point 171 °C PhysProp
water solubility 1E+006 mg/L SMILEY,RA (1981)
Predicted Properties
Property Value Source
water solubility 2.60e+01 g/l ALOGPS
logP -0.29 ALOGPS
logP 0.019 ChemAxon
logS -0.52 ALOGPS
pKa (strongest acidic) 12.76 ChemAxon
pKa (strongest basic) -3.8 ChemAxon
physiological charge 0 ChemAxon
hydrogen acceptor count 2 ChemAxon
hydrogen donor count 1 ChemAxon
polar surface area 44.02 ChemAxon
rotatable bond count 0 ChemAxon
refractivity 22.53 ChemAxon
polarizability 8.81 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
KEGG Compound C02659 Link_out
PubChem Compound 6406 Link_out
PubChem Substance 46505571 Link_out
ChemSpider 6166 Link_out
ChEBI 15348 Link_out
ChEMBL 15348 Link_out
HET CNH Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Comments
Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:20