potassium 2,2-dimethyl-1,3-dioxolane-4-carboxylate

• ChemBase ID: 288708
• Molecular Formular: C6H9KO4
• Molecular Mass: 184.23156
• Monoisotopic Mass: 184.01379045
• SMILES: O=C(C1OC(C)(C)OC1)[O-].[K+]
• Canonical SMILES: [O-]C(=O)C1COC(O1)(C)C.[K+]
• InChI: InChI=1S/C6H10O4.K/c1-6(2)9-3-4(10-6)5(7)8;/h4H,3H2,1-2H3,(H,7,8);/q;+1/p-1
• InChIKey: ZOISWEHAOHFWAH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2,2-dimethyl-1,3-dioxolane-4-carboxylate
• IUPAC Traditional name: potassium 2,2-dimethyl-1,3-dioxolane-4-carboxylate
• Synonyms: Potassium 2,2-dimethyl-1,3-dioxolane-4-carboxylate

Database IDs

• CAS Number: 83400-91-3
• PubChem SID: 180674239
• PubChem CID: 23678349

CALCULATED PROPERTIES

• Acid pKa: 3.6922863
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6225737
• LogD (pH = 7.4): -3.1248796
• Log P: 0.18368512
• Molar Refractivity: 43.4276 cm^3
• Polarizability: 12.984733 Å^3
• Polar Surface Area: 58.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%