{5-[(acetyloxy)methyl]-1,4-dioxan-2-yl}methyl acetate

• ChemBase ID: 162138
• Molecular Formular: C10H16O6
• Molecular Mass: 232.23044
• Monoisotopic Mass: 232.09468823
• SMILES: C1(OCC(OC1)COC(=O)C)COC(=O)C
• Canonical SMILES: CC(=O)OCC1OCC(OC1)COC(=O)C
• InChI: InChI=1S/C10H16O6/c1-7(11)13-3-9-5-16-10(6-15-9)4-14-8(2)12/h9-10H,3-6H2,1-2H3
• InChIKey: XTTKGLDMUKWIAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(acetyloxy)methyl]-1,4-dioxan-2-yl}methyl acetate
• IUPAC Traditional name: {5-[(acetyloxy)methyl]-1,4-dioxan-2-yl}methyl acetate
• Synonyms: 1,4-Dioxane-2,5-dimethanol 2,5-Diacetate; NSC 53715; Bis(2,5-acetoxymethyl)dioxane(Mixture of Diastereomers); p-Dioxane-2,5-dimethanol Diacetate

Database IDs

• CAS Number: 6963-09-3
• PubChem SID: 162256273
• PubChem CID: 243614

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4723701
• LogD (pH = 7.4): -0.4723701
• Log P: -0.4723701
• Molar Refractivity: 52.315 cm^3
• Polarizability: 21.512224 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Light Brown Solid
• Melting Point: 115-118°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B400150

A derivative of dioxane.