3,3-dimethylpentan-1-ol

• ChemBase ID: 284917
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: C(CCO)(CC)(C)C
• Canonical SMILES: OCCC(CC)(C)C
• InChI: InChI=1S/C7H16O/c1-4-7(2,3)5-6-8/h8H,4-6H2,1-3H3
• InChIKey: IFDHMBHPLKHMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylpentan-1-ol
• IUPAC Traditional name: 3,3-dimethylpentan-1-ol
• Synonyms: 3,3-dimethylpentan-1-ol

Database IDs

• MDL Number: MFCD02258590
• PubChem SID: 180670448
• PubChem CID: 4220190

CALCULATED PROPERTIES

• Acid pKa: 17.409714
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8369569
• LogD (pH = 7.4): 1.8369569
• Log P: 1.8369569
• Molar Refractivity: 35.7596 cm^3
• Polarizability: 14.24668 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.15

Product Information

• Purity: 95%