5-oxo-5,6-dihydro-2H-pyran-2-yl acetate

• ChemBase ID: 159112
• Molecular Formular: C7H8O4
• Molecular Mass: 156.13602
• Monoisotopic Mass: 156.04225874
• SMILES: C1OC(C=CC1=O)OC(=O)C
• Canonical SMILES: CC(=O)OC1OCC(=O)C=C1
• InChI: InChI=1S/C7H8O4/c1-5(8)11-7-3-2-6(9)4-10-7/h2-3,7H,4H2,1H3
• InChIKey: JJVMFCRCFSJODB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-5,6-dihydro-2H-pyran-2-yl acetate
• IUPAC Traditional name: 5-oxo-2,6-dihydropyran-2-yl acetate
• Synonyms: 2-Acetoxy-5-oxo-5,6-dihydro-2H-pyran; 6-Acetoxy-2H-pyran-3(6H)-one; 6-Acetoxy-2H-pyran-3(6H)-one

Database IDs

• CAS Number: 62644-49-9
• PubChem SID: 162253247
• PubChem CID: 11116290

CALCULATED PROPERTIES

• Acid pKa: 16.336493
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.38979363
• LogD (pH = 7.4): 0.38979363
• Log P: 0.38979363
• Molar Refractivity: 36.6642 cm^3
• Polarizability: 14.293947 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - A187495

Intermediate in the preparation of 3-Methyl 2H-Furo[2,3-c]pyran-2-one (M305480) also known as “karrik”, a compound found in smoke responsible for promoting seed germination.