2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

• ChemBase ID: 796360
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: O1C(OC(C1)C=O)(C)C
• Canonical SMILES: O=CC1COC(O1)(C)C
• InChI: InChI=1S/C6H10O3/c1-6(2)8-4-5(3-7)9-6/h3,5H,4H2,1-2H3
• InChIKey: YSGPYVWACGYQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
• IUPAC Traditional name: 2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
• Synonyms: 2,2-DiMethyl-1,3-dioxolane-4-carbaldehyde

Database IDs

• CAS Number: 5736-03-8

CALCULATED PROPERTIES

• Acid pKa: 16.219225
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.02506888
• LogD (pH = 7.4): 0.025068877
• Log P: 0.02506888
• Molar Refractivity: 31.6651 cm^3
• Polarizability: 12.574146 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%