2-methylpropyl 3-(furan-2-yl)propanoate

• ChemBase ID: 110751
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: CC(C)COC(=O)CCc1ccco1
• Canonical SMILES: CC(COC(=O)CCc1ccco1)C
• InChI: InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3
• InChIKey: SVDPTFHRRNUNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 3-(furan-2-yl)propanoate
• IUPAC Traditional name: 2-methylpropyl 3-(furan-2-yl)propanoate
• Synonyms: ISOBUTYLFURYLPROPIONATE

Database IDs

• CAS Number: 105-01-1
• PubChem SID: 162095840
• PubChem CID: 7733

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.350099
• LogD (pH = 7.4): 2.350099
• Log P: 2.350099
• Molar Refractivity: 53.0248 cm^3
• Polarizability: 20.856466 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216198

MP Biomedicals Rare Chemical collection