2-methyl-5-propoxy-2,3-dihydro-1-benzofuran-6-carbaldehyde

• ChemBase ID: 255943
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: c12c(cc(c(c2)C=O)OCCC)CC(O1)C
• Canonical SMILES: CCCOc1cc2CC(Oc2cc1C=O)C
• InChI: InChI=1S/C13H16O3/c1-3-4-15-12-6-10-5-9(2)16-13(10)7-11(12)8-14/h6-9H,3-5H2,1-2H3
• InChIKey: KVKAGKNBCAFUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-propoxy-2,3-dihydro-1-benzofuran-6-carbaldehyde
• IUPAC Traditional name: 2-methyl-5-propoxy-2,3-dihydro-1-benzofuran-6-carbaldehyde
• Synonyms: 2-methyl-5-propoxy-2,3-dihydro-1-benzofuran-6-carbaldehyde

Database IDs

• MDL Number: MFCD08444530
• PubChem SID: 164311853
• PubChem CID: 16228019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7061994
• LogD (pH = 7.4): 2.7061994
• Log P: 2.7061994
• Molar Refractivity: 62.5694 cm^3
• Polarizability: 23.817785 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 3.512

Product Information

• Purity: 95%