2-ethyl-2-hydroxybutanenitrile

• ChemBase ID: 279255
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N#CC(O)(CC)CC
• Canonical SMILES: CCC(C#N)(CC)O
• InChI: InChI=1S/C6H11NO/c1-3-6(8,4-2)5-7/h8H,3-4H2,1-2H3
• InChIKey: QWJRZIUNOYNJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-hydroxybutanenitrile
• IUPAC Traditional name: 2-ethyl-2-hydroxybutanenitrile
• Synonyms: 2-ethyl-2-hydroxybutanenitrile

Database IDs

• MDL Number: MFCD01737428
• PubChem SID: 164335165
• PubChem CID: 36832

CALCULATED PROPERTIES

• Acid pKa: 12.246069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0639299
• LogD (pH = 7.4): 1.0639238
• Log P: 1.06393
• Molar Refractivity: 31.5804 cm^3
• Polarizability: 12.247309 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.517

Product Information

• Purity: 95%