5,5-dimethyl-1,3-dioxane

• ChemBase ID: 239408
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C1(COCOC1)(C)C
• Canonical SMILES: CC1(C)COCOC1
• InChI: InChI=1S/C6H12O2/c1-6(2)3-7-5-8-4-6/h3-5H2,1-2H3
• InChIKey: QDCJIPFNVBDLRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-1,3-dioxane
• IUPAC Traditional name: 5,5-dimethyl-1,3-dioxane
• Synonyms: 5,5-dimethyl-1,3-dioxane

Database IDs

• MDL Number: MFCD00014646
• PubChem SID: 164295318
• PubChem CID: 70109

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0477848
• LogD (pH = 7.4): 1.0477848
• Log P: 1.0477848
• Molar Refractivity: 30.5212 cm^3
• Polarizability: 12.446784 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.714

Product Information

• Purity: 95%