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

• ChemBase ID: 302214
• Molecular Formular: C11H16OS
• Molecular Mass: 196.30914
• Monoisotopic Mass: 196.09218613
• SMILES: CCCCCCC(=O)c1cccs1
• Canonical SMILES: CCCCCCC(=O)c1cccs1
• InChI: InChI=1S/C11H16OS/c1-2-3-4-5-7-10(12)11-8-6-9-13-11/h6,8-9H,2-5,7H2,1H3
• InChIKey: BDNFJEMAAFFMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-yl)heptan-1-one
• IUPAC Traditional name: 1-(thiophen-2-yl)heptan-1-one
• Synonyms: 1-(2-Thenoyl)hexane; 2-(Heptanoyl)thiophene; 2-(庚酰)噻吩

Database IDs

• CAS Number: 30711-40-1
• MDL Number: MFCD00052588
• Beilstein Number: 119280

CALCULATED PROPERTIES

• Acid pKa: 16.008677
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9225852
• LogD (pH = 7.4): 3.9225852
• Log P: 3.9225852
• Molar Refractivity: 56.3816 cm^3
• Polarizability: 21.934557 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 154-156°C/15mm
• Flash Point: >100°C(212°F)
• Density: 1.026
• Refractive Index: 1.5210

Safety Information

• Safety Statements: 24/25
• TSCA Listed: 否

Product Information

• Purity: 95%