1-(3-hydroxyfuran-2-yl)ethan-1-one

• ChemBase ID: 127902
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: O=C(c1occc1O)C
• Canonical SMILES: CC(=O)c1occc1O
• InChI: InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3
• InChIKey: HPIGCVXMBGOWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxyfuran-2-yl)ethan-1-one
• IUPAC Traditional name: isomaltol
• Synonyms: Isomaltol

Database IDs

• CAS Number: 3420-59-5
• PubChem SID: 162222219
• PubChem CID: 18898
• Chemspider ID: 17845
• Unique Ingredient Identifier: 76NST80C38
• Wikipedia Title: Isomaltol

CALCULATED PROPERTIES

• Acid pKa: 8.081333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9364857
• LogD (pH = 7.4): 0.8592404
• Log P: 0.9375747
• Molar Refractivity: 30.8326 cm^3
• Polarizability: 11.61644 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Melting Point: 98–103 °C