2-propyloxan-4-ol

• ChemBase ID: 248418
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: O1C(CC(CC1)O)CCC
• Canonical SMILES: CCCC1CC(O)CCO1
• InChI: InChI=1S/C8H16O2/c1-2-3-8-6-7(9)4-5-10-8/h7-9H,2-6H2,1H3
• InChIKey: DTLNRKWRYCCJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyloxan-4-ol
• IUPAC Traditional name: 2-propyloxan-4-ol
• Synonyms: 2-propyloxan-4-ol

Database IDs

• MDL Number: MFCD19650614
• PubChem SID: 164304328
• PubChem CID: 64106407

CALCULATED PROPERTIES

• Acid pKa: 15.102644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8262751
• LogD (pH = 7.4): 0.8262751
• Log P: 0.8262751
• Molar Refractivity: 40.2806 cm^3
• Polarizability: 16.049152 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.445

Product Information

• Purity: 95%