2-hydroxy-2-methylbutanenitrile

• ChemBase ID: 163148
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: CCC(C)(O)C#N
• Canonical SMILES: CC(C#N)(CC)O
• InChI: InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3
• InChIKey: VMEHOTODTPXCKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-methylbutanenitrile
• IUPAC Traditional name: butanone cyanohydrin
• Synonyms: 2-Cyano-2-butanol; 2-Hydroxy-2-methyl-butanenitrile; Methyl Ethyl Ketone Cyanohydrin; NSC 44232; Butanone Cyanohydrin; 2-hydroxy-2-methylbutanenitrile

Database IDs

• CAS Number: 4111-08-4
• MDL Number: MFCD00042978
• PubChem SID: 162257283
• PubChem CID: 97823

CALCULATED PROPERTIES

• Acid pKa: 12.478091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5414076
• LogD (pH = 7.4): 0.541404
• Log P: 0.54140764
• Molar Refractivity: 27.0564 cm^3
• Polarizability: 10.412203 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colourless Oil
• Boiling Point: 90°C/10mmHg
• Hydrophobicity(logP): -0.012

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%