1-(thiophen-2-yl)octan-1-one

• ChemBase ID: 295726
• Molecular Formular: C12H18OS
• Molecular Mass: 210.33572
• Monoisotopic Mass: 210.1078362
• SMILES: CCCCCCCC(=O)c1cccs1
• Canonical SMILES: CCCCCCCC(=O)c1cccs1
• InChI: InChI=1S/C12H18OS/c1-2-3-4-5-6-8-11(13)12-9-7-10-14-12/h7,9-10H,2-6,8H2,1H3
• InChIKey: QRJZCQOLJVIBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-yl)octan-1-one
• IUPAC Traditional name: 1-(thiophen-2-yl)octan-1-one
• Synonyms: n-Heptyl 2-thienyl ketone; 2-Octanoylthiophene; 2-辛酰基噻吩

Database IDs

• CAS Number: 30711-41-2
• MDL Number: MFCD00053146
• Beilstein Number: 4220
• PubChem SID: 180681257
• PubChem CID: 141582

CALCULATED PROPERTIES

• Acid pKa: 16.008554
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3671536
• LogD (pH = 7.4): 4.3671536
• Log P: 4.3671536
• Molar Refractivity: 60.9826 cm^3
• Polarizability: 23.776724 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-122°C/1mm
• Density: 1.008
• Refractive Index: 1.5200

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%