2-(3-chloropropyl)-2,5,5-trimethyl-1,3-dioxane

• ChemBase ID: 291636
• Molecular Formular: C10H19ClO2
• Molecular Mass: 206.70966
• Monoisotopic Mass: 206.10735753
• SMILES: CC1(C)COC(C)(CCCCl)OC1
• Canonical SMILES: ClCCCC1(C)OCC(CO1)(C)C
• InChI: InChI=1S/C10H19ClO2/c1-9(2)7-12-10(3,13-8-9)5-4-6-11/h4-8H2,1-3H3
• InChIKey: LESDKFYPLUGGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropropyl)-2,5,5-trimethyl-1,3-dioxane
• IUPAC Traditional name: 2-(3-chloropropyl)-2,5,5-trimethyl-1,3-dioxane
• Synonyms: 2-(3-Chloropropyl)-2,5,5-trimethyl-1,3-dioxane

Database IDs

• CAS Number: 88128-57-8
• MDL Number: MFCD06797627
• PubChem SID: 180677167
• PubChem CID: 13199890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5247355
• LogD (pH = 7.4): 2.5247355
• Log P: 2.5247355
• Molar Refractivity: 54.4348 cm^3
• Polarizability: 21.642008 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%