2-(propan-2-yl)oxan-4-ol

• ChemBase ID: 248419
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: C1(CC(CCO1)O)C(C)C
• Canonical SMILES: CC(C1OCCC(C1)O)C
• InChI: InChI=1S/C8H16O2/c1-6(2)8-5-7(9)3-4-10-8/h6-9H,3-5H2,1-2H3
• InChIKey: VRULKBRREABTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)oxan-4-ol
• IUPAC Traditional name: 2-isopropyloxan-4-ol
• Synonyms: 2-(propan-2-yl)oxan-4-ol

Database IDs

• MDL Number: MFCD19650667
• PubChem SID: 164304329
• PubChem CID: 64107068

CALCULATED PROPERTIES

• Acid pKa: 15.102153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74667925
• LogD (pH = 7.4): 0.74667925
• Log P: 0.74667925
• Molar Refractivity: 40.1512 cm^3
• Polarizability: 16.049152 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.315

Product Information

• Purity: 95%