2,4-dimethyl-1,3-dioxane

• ChemBase ID: 107252
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CC1CCOC(C)O1
• Canonical SMILES: CC1CCOC(O1)C
• InChI: InChI=1S/C6H12O2/c1-5-3-4-7-6(2)8-5/h5-6H,3-4H2,1-2H3
• InChIKey: VREPYGYMOSZTKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-1,3-dioxane
• IUPAC Traditional name: 1,3-dioxane, 2,4-dimethyl-
• Synonyms: 2,4-DIMETHYL-1,3-DIOXANE

Database IDs

• CAS Number: 766-20-1
• PubChem SID: 162093506
• PubChem CID: 13009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.72221756
• LogD (pH = 7.4): 0.72221756
• Log P: 0.72221756
• Molar Refractivity: 31.023 cm^3
• Polarizability: 12.446784 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: JH0675000