methyl 4-(thiophen-2-yl)butanoate

• ChemBase ID: 250903
• Molecular Formular: C9H12O2S
• Molecular Mass: 184.25538
• Monoisotopic Mass: 184.05580062
• SMILES: s1c(ccc1)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCc1cccs1
• InChI: InChI=1S/C9H12O2S/c1-11-9(10)6-2-4-8-5-3-7-12-8/h3,5,7H,2,4,6H2,1H3
• InChIKey: FUTXOYOSYBCRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(thiophen-2-yl)butanoate
• IUPAC Traditional name: methyl 4-(thiophen-2-yl)butanoate
• Synonyms: methyl 4-thien-2-ylbutanoate

Database IDs

• CAS Number: 20828-66-4
• MDL Number: MFCD07687093
• PubChem SID: 164306813
• PubChem CID: 140766

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5589068
• LogD (pH = 7.4): 2.5589068
• Log P: 2.5589068
• Molar Refractivity: 48.3806 cm^3
• Polarizability: 18.967546 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 231°C
• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%