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

• ChemBase ID: 34997
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: c1(sccc1)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)c1cccs1
• InChI: InChI=1S/C9H12OS/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3
• InChIKey: KJMPRCVRMAHTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-yl)pentan-1-one
• IUPAC Traditional name: 1-(thiophen-2-yl)pentan-1-one
• Synonyms: 1-Thien-2-ylpentan-1-one; 2-Pentanoylthiophene; 1-(2-Thienyl)-1-pentanone; 2-Valerylthiophene; 2-正戊酰噻吩

Database IDs

• CAS Number: 53119-25-8
• MDL Number: MFCD00053149
• PubChem SID: 160998304
• PubChem CID: 574100

CALCULATED PROPERTIES

• Acid pKa: 16.046993
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.033448
• LogD (pH = 7.4): 3.033448
• Log P: 3.033448
• Molar Refractivity: 47.1796 cm^3
• Polarizability: 18.252829 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5358

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 97%