4-(hexyloxy)-3-methoxybenzaldehyde

• ChemBase ID: 80281
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: O(c1c(ccc(c1)C=O)OCCCCCC)C
• Canonical SMILES: CCCCCCOc1ccc(cc1OC)C=O
• InChI: InChI=1S/C14H20O3/c1-3-4-5-6-9-17-13-8-7-12(11-15)10-14(13)16-2/h7-8,10-11H,3-6,9H2,1-2H3
• InChIKey: DYJXODUYQQLNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hexyloxy)-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-(hexyloxy)-3-methoxybenzaldehyde
• Synonyms: 4-(Hexyloxy)-3-methoxybenzaldehyde; 4-Hexyloxy-3-methoxy-benzaldehyde

Database IDs

• CAS Number: 61096-84-2
• MDL Number: MFCD00021080
• PubChem SID: 162067401
• PubChem CID: 1563362

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.583442
• LogD (pH = 7.4): 3.583442
• Log P: 3.583442
• Molar Refractivity: 68.644 cm^3
• Polarizability: 26.46365 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 4.095

Product Information

• Purity: 95%