2,4-dipropoxybenzaldehyde

• ChemBase ID: 228975
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c1(c(ccc(c1)OCCC)C=O)OCCC
• Canonical SMILES: CCCOc1ccc(c(c1)OCCC)C=O
• InChI: InChI=1S/C13H18O3/c1-3-7-15-12-6-5-11(10-14)13(9-12)16-8-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3
• InChIKey: MVOWILXGBBQBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dipropoxybenzaldehyde
• IUPAC Traditional name: 2,4-dipropoxybenzaldehyde
• Synonyms: 2,4-Dipropoxy-benzaldehyde

Database IDs

• MDL Number: MFCD02647349
• PubChem SID: 164284885
• PubChem CID: 2396528

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1290662
• LogD (pH = 7.4): 3.1290662
• Log P: 3.1290662
• Molar Refractivity: 64.1136 cm^3
• Polarizability: 24.62251 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 3.916

Product Information

• Purity: 95%