2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

• ChemBase ID: 289272
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: O=C(C1OC(C)(C)OC1)O
• Canonical SMILES: OC(=O)C1COC(O1)(C)C
• InChI: InChI=1S/C6H10O4/c1-6(2)9-3-4(10-6)5(7)8/h4H,3H2,1-2H3,(H,7,8)
• InChIKey: OZPFVBLDYBXHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
• Synonyms: 2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid

Database IDs

• CAS Number: 5736-06-1
• MDL Number: MFCD09743879
• PubChem SID: 180674803
• PubChem CID: 10909699

CALCULATED PROPERTIES

• Acid pKa: 3.6922863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6225737
• LogD (pH = 7.4): -3.1248796
• Log P: 0.18368512
• Molar Refractivity: 32.5905 cm^3
• Polarizability: 13.101962 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%