5-butylthiophene-2-carbaldehyde

• ChemBase ID: 18656
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: s1c(ccc1CCCC)C=O
• Canonical SMILES: CCCCc1ccc(s1)C=O
• InChI: InChI=1S/C9H12OS/c1-2-3-4-8-5-6-9(7-10)11-8/h5-7H,2-4H2,1H3
• InChIKey: YVJZBWYUBZHTKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butylthiophene-2-carbaldehyde
• IUPAC Traditional name: 5-butylthiophene-2-carbaldehyde
• Synonyms: 5-butylthiophene-2-carbaldehyde; 5-Butyl-thiophene-2-carbaldehyde

Database IDs

• CAS Number: 98954-25-7
• MDL Number: MFCD03872257
• PubChem SID: 160981963
• PubChem CID: 3710536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5781963
• LogD (pH = 7.4): 3.5781963
• Log P: 3.5781963
• Molar Refractivity: 48.3142 cm^3
• Polarizability: 18.173296 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false