4-methoxy-3-(pentyloxy)benzaldehyde

• ChemBase ID: 265988
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c1(c(ccc(c1)C=O)OC)OCCCCC
• Canonical SMILES: COc1ccc(cc1OCCCCC)C=O
• InChI: InChI=1S/C13H18O3/c1-3-4-5-8-16-13-9-11(10-14)6-7-12(13)15-2/h6-7,9-10H,3-5,8H2,1-2H3
• InChIKey: RBKOEPNLFQXHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(pentyloxy)benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-(pentyloxy)benzaldehyde
• Synonyms: 4-methoxy-3-(pentyloxy)benzaldehyde

Database IDs

• MDL Number: MFCD06742799
• PubChem SID: 164321898
• PubChem CID: 4913397

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1388733
• LogD (pH = 7.4): 3.1388733
• Log P: 3.1388733
• Molar Refractivity: 64.043 cm^3
• Polarizability: 24.622286 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.566

Product Information

• Purity: 95%