4-methyl-1,3-dioxane

• ChemBase ID: 75130
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: O1COC(CC1)C
• Canonical SMILES: CC1CCOCO1
• InChI: InChI=1S/C5H10O2/c1-5-2-3-6-4-7-5/h5H,2-4H2,1H3
• InChIKey: INCCMBMMWVKEGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-dioxane
• IUPAC Traditional name: 4-methyldioxane
• Synonyms: 4-Methyl-1,3-dioxane

Database IDs

• CAS Number: 1120-97-4
• MDL Number: MFCD00006569
• PubChem SID: 162040048
• PubChem CID: 14269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4926847
• LogD (pH = 7.4): 0.4926847
• Log P: 0.4926847
• Molar Refractivity: 26.180698 cm^3
• Polarizability: 10.614007 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216966

MP Biomedicals Rare Chemical collection