2-methyl-1,3-dioxolane-2-carboxylic acid

• ChemBase ID: 60296
• Molecular Formular: C5H8O4
• Molecular Mass: 132.11462
• Monoisotopic Mass: 132.04225874
• SMILES: C1COC(O1)(C)C(=O)O
• Canonical SMILES: OC(=O)C1(C)OCCO1
• InChI: InChI=1S/C5H8O4/c1-5(4(6)7)8-2-3-9-5/h2-3H2,1H3,(H,6,7)
• InChIKey: ZHGDCOBQAGUTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-dioxolane-2-carboxylic acid
• IUPAC Traditional name: 2-methyl-1,3-dioxolane-2-carboxylic acid
• Synonyms: 2-Methyl-1,3-dioxolane-2-carboxylic acid

Database IDs

• MDL Number: MFCD18917033
• PubChem SID: 162026037
• PubChem CID: 298859

CALCULATED PROPERTIES

• Acid pKa: 3.0778348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1287913
• LogD (pH = 7.4): -3.2022386
• Log P: 0.2623515
• Molar Refractivity: 28.0812 cm^3
• Polarizability: 11.299419 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false