1-(5-heptylfuran-2-yl)ethan-1-one

• ChemBase ID: 27571
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: c1(oc(cc1)CCCCCCC)C(=O)C
• Canonical SMILES: CCCCCCCc1ccc(o1)C(=O)C
• InChI: InChI=1S/C13H20O2/c1-3-4-5-6-7-8-12-9-10-13(15-12)11(2)14/h9-10H,3-8H2,1-2H3
• InChIKey: GIWAUPSOMAQLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-heptylfuran-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-heptylfuran-2-yl)ethanone
• Synonyms: 1-(5-Heptyl-2-furyl)ethanone

Database IDs

• MDL Number: MFCD09971930
• PubChem SID: 160990878
• PubChem CID: 25218973

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.536067
• Log P: 3.536067
• Molar Refractivity: 61.5304 cm^3
• Polarizability: 23.746319 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.5933895
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.536067

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false