1-(1,4-dioxan-2-yl)ethan-1-one

• ChemBase ID: 238602
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C1(C(=O)C)OCCOC1
• Canonical SMILES: CC(=O)C1COCCO1
• InChI: InChI=1S/C6H10O3/c1-5(7)6-4-8-2-3-9-6/h6H,2-4H2,1H3
• InChIKey: UBUGZBNRJIFIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dioxan-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,4-dioxan-2-yl)ethanone
• Synonyms: 1-(1,4-dioxan-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD21194276
• PubChem SID: 164294512
• PubChem CID: 54345126

CALCULATED PROPERTIES

• Acid pKa: 17.978687
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0743859
• LogD (pH = 7.4): -0.0743859
• Log P: -0.0743859
• Molar Refractivity: 31.468 cm^3
• Polarizability: 12.574146 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.626

Product Information

• Purity: 95%