4-(heptyloxy)benzaldehyde

• ChemBase ID: 257632
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: O=Cc1ccc(cc1)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)C=O
• InChI: InChI=1S/C14H20O2/c1-2-3-4-5-6-11-16-14-9-7-13(12-15)8-10-14/h7-10,12H,2-6,11H2,1H3
• InChIKey: YBCKMIZXHKVONZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(heptyloxy)benzaldehyde
• IUPAC Traditional name: 4-(heptyloxy)benzaldehyde
• Synonyms: 4-n-Heptyloxybenzaldehyde; 4-(heptyloxy)benzaldehyde; 4-正庚氧基苯甲醛

Database IDs

• CAS Number: 27893-41-0
• EC Number: 248-714-3
• MDL Number: MFCD00016616
• Beilstein Number: 1912690
• PubChem SID: 164313542
• PubChem CID: 119740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.185682
• LogD (pH = 7.4): 4.185682
• Log P: 4.185682
• Molar Refractivity: 66.7818 cm^3
• Polarizability: 25.795656 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-154°C/1mm
• Density: 0.990
• Refractive Index: 1.5250
• Hydrophobicity(logP): 4.953

Safety Information

• Storage Warning: Air Sensitive
• TSCA Listed: 是

Product Information

• Purity: 95%; 97%