2-hydroxy-3-methylbutanenitrile

• ChemBase ID: 267310
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: N#CC(C(C)C)O
• Canonical SMILES: OC(C(C)C)C#N
• InChI: InChI=1S/C5H9NO/c1-4(2)5(7)3-6/h4-5,7H,1-2H3
• InChIKey: YRBPUNHOIVAUFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methylbutanenitrile
• IUPAC Traditional name: 2-hydroxy-3-methylbutanenitrile
• Synonyms: 2-hydroxy-3-methylbutanenitrile

Database IDs

• MDL Number: MFCD00798446
• PubChem SID: 164323220
• PubChem CID: 11126188

CALCULATED PROPERTIES

• Acid pKa: 12.309464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4736145
• LogD (pH = 7.4): 0.47360924
• Log P: 0.47361457
• Molar Refractivity: 26.8147 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

• Hydrophobicity(logP): 0.078

Product Information

• Purity: 95%; 98%