3-[4-(propan-2-yloxy)phenyl]propan-1-ol

• ChemBase ID: 263008
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: O(c1ccc(cc1)CCCO)C(C)C
• Canonical SMILES: OCCCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C12H18O2/c1-10(2)14-12-7-5-11(6-8-12)4-3-9-13/h5-8,10,13H,3-4,9H2,1-2H3
• InChIKey: OINFBDTYTOUBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yloxy)phenyl]propan-1-ol
• IUPAC Traditional name: 3-(4-isopropoxyphenyl)propan-1-ol
• Synonyms: 3-[4-(propan-2-yloxy)phenyl]propan-1-ol

Database IDs

• MDL Number: MFCD08693169
• PubChem SID: 164318918
• PubChem CID: 11041647

CALCULATED PROPERTIES

• Acid pKa: 15.963386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5548377
• LogD (pH = 7.4): 2.5548377
• Log P: 2.5548377
• Molar Refractivity: 57.8605 cm^3
• Polarizability: 22.597385 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 33°C
• Hydrophobicity(logP): 2.469

Product Information

• Purity: 95%