1-(furan-3-yl)-4-methylpentan-1-one

• ChemBase ID: 128881
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: CC(C)CCC(=O)c1cocc1
• Canonical SMILES: CC(CCC(=O)c1cocc1)C
• InChI: InChI=1S/C10H14O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h5-8H,3-4H2,1-2H3
• InChIKey: LVHLZMUFIYAEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-yl)-4-methylpentan-1-one
• IUPAC Traditional name: perilla ketone
• Synonyms: beta-Furyl isoamyl ketone; Perilla ketone

Database IDs

• CAS Number: 553-84-4
• PubChem SID: 162223184
• PubChem CID: 68381
• Wikipedia Title: Perilla_ketone

CALCULATED PROPERTIES

• Acid pKa: 16.15466
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.547831
• LogD (pH = 7.4): 2.547831
• Log P: 2.547831
• Molar Refractivity: 47.3517 cm^3
• Polarizability: 18.296227 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: <25 °C
• Boiling Point: 196°C
• Density: 0.9920 g/cm3