4-[(2-methylfuran-3-yl)sulfanyl]nonan-5-one

• ChemBase ID: 296485
• Molecular Formular: C14H22O2S
• Molecular Mass: 254.38828
• Monoisotopic Mass: 254.13405094
• SMILES: CCCCC(=O)C(CCC)Sc1ccoc1C
• Canonical SMILES: CCCC(C(=O)CCCC)Sc1ccoc1C
• InChI: InChI=1S/C14H22O2S/c1-4-6-8-12(15)14(7-5-2)17-13-9-10-16-11(13)3/h9-10,14H,4-8H2,1-3H3
• InChIKey: PEYZZTQOVLTVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylfuran-3-yl)sulfanyl]nonan-5-one
• IUPAC Traditional name: 4-[(2-methylfuran-3-yl)sulfanyl]nonan-5-one
• Synonyms: 4-(2-Methyl-3-furylthio)-5-nonanone; 4-(2-甲基-3-硫代呋喃)-5-壬烷

Database IDs

• CAS Number: 61295-50-9
• EC Number: 262-691-7
• MDL Number: MFCD08741453
• PubChem SID: 180682016
• PubChem CID: 62182

CALCULATED PROPERTIES

• Acid pKa: 18.793598
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.563073
• LogD (pH = 7.4): 4.563073
• Log P: 4.563073
• Molar Refractivity: 73.7111 cm^3
• Polarizability: 28.653166 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4985

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%