5-ethenyl-2,2-dimethyl-1,3-dioxan-5-ol

• ChemBase ID: 45126
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C1(OCC(C=C)(CO1)O)(C)C
• Canonical SMILES: C=CC1(O)COC(OC1)(C)C
• InChI: InChI=1S/C8H14O3/c1-4-8(9)5-10-7(2,3)11-6-8/h4,9H,1,5-6H2,2-3H3
• InChIKey: GQXRFZKRWQOCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethenyl-2,2-dimethyl-1,3-dioxan-5-ol
• IUPAC Traditional name: 5-ethenyl-2,2-dimethyl-1,3-dioxan-5-ol
• Synonyms: 2,2-Dimethyl-5-vinyl-1,3-dioxan-5-ol

Database IDs

• CAS Number: 933791-84-5
• MDL Number: MFCD12922679
• PubChem SID: 162049889
• PubChem CID: 45588345

CALCULATED PROPERTIES

• Acid pKa: 12.886247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5184291
• LogD (pH = 7.4): 0.5184277
• Log P: 0.5184291
• Molar Refractivity: 41.7754 cm^3
• Polarizability: 16.519615 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%