(acetyloxy)(furan-2-yl)methyl acetate

• ChemBase ID: 86108
• Molecular Formular: C9H10O5
• Molecular Mass: 198.1727
• Monoisotopic Mass: 198.05282342
• SMILES: O(C(c1ccco1)OC(=O)C)C(=O)C
• Canonical SMILES: CC(=O)OC(c1ccco1)OC(=O)C
• InChI: InChI=1S/C9H10O5/c1-6(10)13-9(14-7(2)11)8-4-3-5-12-8/h3-5,9H,1-2H3
• InChIKey: NHOCEIKFQXQFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)(furan-2-yl)methyl acetate
• IUPAC Traditional name: (acetyloxy)(furan-2-yl)methyl acetate
• Synonyms: (acetyloxy)(2-furyl)methyl acetate

Database IDs

• CAS Number: 613-75-2
• MDL Number: MFCD00220943
• PubChem SID: 162073224
• PubChem CID: 69181

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.78416955
• LogD (pH = 7.4): 0.78416955
• Log P: 0.78416955
• Molar Refractivity: 44.5977 cm^3
• Polarizability: 18.067478 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.879

Product Information

• Purity: 95%; 97%