3-(heptyloxy)benzaldehyde

• ChemBase ID: 266321
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: O=Cc1cc(OCCCCCCC)ccc1
• Canonical SMILES: CCCCCCCOc1cccc(c1)C=O
• InChI: InChI=1S/C14H20O2/c1-2-3-4-5-6-10-16-14-9-7-8-13(11-14)12-15/h7-9,11-12H,2-6,10H2,1H3
• InChIKey: KROMBKWOHQBNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11174912
• PubChem SID: 164322231
• PubChem CID: 10704173

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: 25.796284 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.953

Product Information

• Purity: 95%