(2,2-dimethyl-1,3-dioxan-5-yl)methanol

• ChemBase ID: 288125
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: OCC1COC(C)(C)OC1
• Canonical SMILES: OCC1COC(OC1)(C)C
• InChI: InChI=1S/C7H14O3/c1-7(2)9-4-6(3-8)5-10-7/h6,8H,3-5H2,1-2H3
• InChIKey: BTAUZIVCHJIXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethyl-1,3-dioxan-5-yl)methanol
• IUPAC Traditional name: (2,2-dimethyl-1,3-dioxan-5-yl)methanol
• Synonyms: (2,2-Dimethyl-1,3-dioxan-5-yl)methanol

Database IDs

• CAS Number: 4728-12-5
• MDL Number: MFCD04119722
• PubChem SID: 180673656
• PubChem CID: 3584869

CALCULATED PROPERTIES

• Acid pKa: 15.325477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14257063
• LogD (pH = 7.4): -0.14257064
• Log P: -0.14257063
• Molar Refractivity: 37.6103 cm^3
• Polarizability: 14.936832 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%