2,2-diethylbutan-1-ol

• ChemBase ID: 248780
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: C(CO)(CC)(CC)CC
• Canonical SMILES: CCC(CO)(CC)CC
• InChI: InChI=1S/C8H18O/c1-4-8(5-2,6-3)7-9/h9H,4-7H2,1-3H3
• InChIKey: CBHXDVOSUKFRBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diethylbutan-1-ol
• IUPAC Traditional name: 2,2-diethylbutan-1-ol
• Synonyms: 2,2-diethylbutan-1-ol

Database IDs

• MDL Number: MFCD21671452
• PubChem SID: 164304690
• PubChem CID: 12674047

CALCULATED PROPERTIES

• Acid pKa: 18.613043
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.437433
• LogD (pH = 7.4): 2.437433
• Log P: 2.437433
• Molar Refractivity: 40.2066 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.679

Product Information

• Purity: 95%