3-hydroxy-2,2-dimethylbutanenitrile

• ChemBase ID: 242782
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: C(C#N)(C(O)C)(C)C
• Canonical SMILES: CC(C(C#N)(C)C)O
• InChI: InChI=1S/C6H11NO/c1-5(8)6(2,3)4-7/h5,8H,1-3H3
• InChIKey: LNDYIZFLFMYMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2,2-dimethylbutanenitrile
• IUPAC Traditional name: 3-hydroxy-2,2-dimethylbutanenitrile
• Synonyms: 3-hydroxy-2,2-dimethylbutanenitrile

Database IDs

• MDL Number: MFCD21802629
• PubChem SID: 164298692
• PubChem CID: 15205080

CALCULATED PROPERTIES

• Acid pKa: 14.367622
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7699435
• LogD (pH = 7.4): 0.7699434
• Log P: 0.7699435
• Molar Refractivity: 31.5189 cm^3
• Polarizability: 12.247309 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%