2,2-dimethyl-1,3-dioxan-5-one

• ChemBase ID: 180475
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: O1C(OCC(=O)C1)(C)C
• Canonical SMILES: O=C1COC(OC1)(C)C
• InChI: InChI=1S/C6H10O3/c1-6(2)8-3-5(7)4-9-6/h3-4H2,1-2H3
• InChIKey: ASFQDNDZFGFMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1,3-dioxan-5-one
• IUPAC Traditional name: 2,2-dimethyl-1,3-dioxan-5-one
• Synonyms: 2,2-Dimethyl-[1,3]dioxan-5-one; 2,2-dimethyl-1,3-dioxan-5-one

Database IDs

• CAS Number: 74181-34-3
• PubChem SID: 164236385
• PubChem CID: 2733141

CALCULATED PROPERTIES

• Acid pKa: 19.432562
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.17420833
• LogD (pH = 7.4): 0.17420833
• Log P: 0.17420833
• Molar Refractivity: 31.8062 cm^3
• Polarizability: 12.574146 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%