3-ethoxy-4-(heptyloxy)benzaldehyde

• ChemBase ID: 232625
• Molecular Formular: C16H24O3
• Molecular Mass: 264.35996
• Monoisotopic Mass: 264.17254463
• SMILES: c1(c(ccc(c1)C=O)OCCCCCCC)OCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1OCC)C=O
• InChI: InChI=1S/C16H24O3/c1-3-5-6-7-8-11-19-15-10-9-14(13-17)12-16(15)18-4-2/h9-10,12-13H,3-8,11H2,1-2H3
• InChIKey: FWLWDQNMHMAMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(heptyloxy)benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-(heptyloxy)benzaldehyde
• Synonyms: 3-ethoxy-4-(heptyloxy)benzaldehyde

Database IDs

• MDL Number: MFCD04618162
• PubChem SID: 164288535
• PubChem CID: 3865147

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3848186
• LogD (pH = 7.4): 4.3848186
• Log P: 4.3848186
• Molar Refractivity: 77.9936 cm^3
• Polarizability: 30.148108 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 5.153

Product Information

• Purity: 95%