2-butyl-1-benzofuran-3-carbaldehyde

• ChemBase ID: 246751
• Molecular Formular: C13H14O2
• Molecular Mass: 202.24906
• Monoisotopic Mass: 202.09937969
• SMILES: c1(c(oc2c1cccc2)CCCC)C=O
• Canonical SMILES: CCCCc1oc2c(c1C=O)cccc2
• InChI: InChI=1S/C13H14O2/c1-2-3-7-13-11(9-14)10-6-4-5-8-12(10)15-13/h4-6,8-9H,2-3,7H2,1H3
• InChIKey: WAQDWMWCWBOZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1-benzofuran-3-carbaldehyde
• IUPAC Traditional name: 2-butyl-1-benzofuran-3-carbaldehyde
• Synonyms: 2-butyl-1-benzofuran-3-carbaldehyde

Database IDs

• MDL Number: MFCD06655346
• PubChem SID: 164302661
• PubChem CID: 4961966

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4560926
• LogD (pH = 7.4): 3.4560926
• Log P: 3.4560926
• Molar Refractivity: 60.3588 cm^3
• Polarizability: 23.918463 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.141

Product Information

• Purity: 95%