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

• ChemBase ID: 296451
• Molecular Formular: C12H18O2S
• Molecular Mass: 226.33512
• Monoisotopic Mass: 226.10275082
• SMILES: CCCC(=O)C(CC)Sc1ccoc1C
• Canonical SMILES: CCCC(=O)C(Sc1ccoc1C)CC
• InChI: InChI=1S/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3
• InChIKey: GFRRQSASJZMMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one
• IUPAC Traditional name: 3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one
• Synonyms: 3-(2-Methyl-3-furylthio)-4-heptanone; 3-(2-甲基-3-硫代呋喃)-4-庚酮

Database IDs

• CAS Number: 61295-41-8
• EC Number: 262-690-1
• MDL Number: MFCD01723735
• PubChem SID: 180681982
• PubChem CID: 43598

CALCULATED PROPERTIES

• Acid pKa: 18.94487
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.673936
• LogD (pH = 7.4): 3.673936
• Log P: 3.673936
• Molar Refractivity: 64.5091 cm^3
• Polarizability: 24.970242 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5015

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 97%