3-[4-(propan-2-yloxy)phenyl]propanal

• ChemBase ID: 246446
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: O=CCCc1ccc(OC(C)C)cc1
• Canonical SMILES: O=CCCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C12H16O2/c1-10(2)14-12-7-5-11(6-8-12)4-3-9-13/h5-10H,3-4H2,1-2H3
• InChIKey: YKIQUMLJWSRZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20336805
• PubChem SID: 164302356
• PubChem CID: 21533115

CALCULATED PROPERTIES

• Acid pKa: 15.345713
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.512658
• LogD (pH = 7.4): 2.512658
• Log P: 2.512658
• Molar Refractivity: 56.6718 cm^3
• Polarizability: 22.12599 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.63

Product Information

• Purity: 95%