3-(hexyloxy)benzaldehyde

• ChemBase ID: 265959
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: O=Cc1cc(OCCCCCC)ccc1
• Canonical SMILES: CCCCCCOc1cccc(c1)C=O
• InChI: InChI=1S/C13H18O2/c1-2-3-4-5-9-15-13-8-6-7-12(10-13)11-14/h6-8,10-11H,2-5,9H2,1H3
• InChIKey: DUKQOJQWLCELHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexyloxy)benzaldehyde
• IUPAC Traditional name: 3-(hexyloxy)benzaldehyde
• Synonyms: 3-(hexyloxy)benzaldehyde

Database IDs

• MDL Number: MFCD09711652
• PubChem SID: 164321869
• PubChem CID: 10679799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7411132
• LogD (pH = 7.4): 3.7411132
• Log P: 3.7411132
• Molar Refractivity: 62.1808 cm^3
• Polarizability: 23.951675 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.424

Product Information

• Purity: 95%