1-(furan-2-yl)hexan-1-one

• ChemBase ID: 87598
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: o1c(ccc1)C(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)c1ccco1
• InChI: InChI=1S/C10H14O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3
• InChIKey: YUAYWSBSIJVIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)hexan-1-one
• IUPAC Traditional name: 1-(furan-2-yl)hexan-1-one
• Synonyms: (2-Hexanoylfuran); 1-(2-Furyl)hexan-1-one 97%; 2-Furyl n-pentyl ketone; n-Pentyl 2-furyl ketone; 2-Hexanoylfuran; 正戊基-2-呋喃酮

Database IDs

• CAS Number: 14360-50-0
• EC Number: 238-333-0
• MDL Number: MFCD00037354
• Beilstein Number: 2956
• PubChem SID: 162074638
• PubChem CID: 61738

CALCULATED PROPERTIES

• Acid pKa: 15.423221
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6253817
• LogD (pH = 7.4): 2.6253817
• Log P: 2.6253817
• Molar Refractivity: 47.2816 cm^3
• Polarizability: 18.29897 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-127°C/15mm; 125-127°C/15mm
• Flash Point: 107°C(225°F)
• Density: 0.994
• Refractive Index: 1.4890

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 是

Product Information

• Purity: 99%