1-(5,6-dihydro-1,4-dioxin-2-yl)ethan-1-one

• ChemBase ID: 238805
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C1(=COCCO1)C(=O)C
• Canonical SMILES: CC(=O)C1=COCCO1
• InChI: InChI=1S/C6H8O3/c1-5(7)6-4-8-2-3-9-6/h4H,2-3H2,1H3
• InChIKey: QVVUUHOMKMHBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,6-dihydro-1,4-dioxin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5,6-dihydro-1,4-dioxin-2-yl)ethanone
• Synonyms: 1-(5,6-dihydro-1,4-dioxin-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD22378634
• PubChem SID: 164294715
• PubChem CID: 12276798

CALCULATED PROPERTIES

• Acid pKa: 19.594334
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.19236751
• LogD (pH = 7.4): -0.19236751
• Log P: -0.19236751
• Molar Refractivity: 32.321 cm^3
• Polarizability: 12.323334 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.372

Product Information

• Purity: 95%