2-(1-chloro-2-methylpropan-2-yl)-5,5-dimethyl-1,3-dioxane

• ChemBase ID: 239493
• Molecular Formular: C10H19ClO2
• Molecular Mass: 206.70966
• Monoisotopic Mass: 206.10735753
• SMILES: C1(C(CCl)(C)C)OCC(CO1)(C)C
• Canonical SMILES: ClCC(C1OCC(CO1)(C)C)(C)C
• InChI: InChI=1S/C10H19ClO2/c1-9(2)6-12-8(13-7-9)10(3,4)5-11/h8H,5-7H2,1-4H3
• InChIKey: DXAKMRIDVPBZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-chloro-2-methylpropan-2-yl)-5,5-dimethyl-1,3-dioxane
• IUPAC Traditional name: 2-(1-chloro-2-methylpropan-2-yl)-5,5-dimethyl-1,3-dioxane
• Synonyms: 2-(1-chloro-2-methylpropan-2-yl)-5,5-dimethyl-1,3-dioxane

Database IDs

• MDL Number: MFCD22378752
• PubChem SID: 164295403
• PubChem CID: 71756421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9596868
• LogD (pH = 7.4): 2.9596868
• Log P: 2.9596868
• Molar Refractivity: 53.4173 cm^3
• Polarizability: 21.642221 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.273

Product Information

• Purity: 95%