3-(2-methyl-1,3-dioxolan-2-yl)propanoic acid

• ChemBase ID: 173582
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: C1(CCC(=O)O)(OCCO1)C
• Canonical SMILES: OC(=O)CCC1(C)OCCO1
• InChI: InChI=1S/C7H12O4/c1-7(3-2-6(8)9)10-4-5-11-7/h2-5H2,1H3,(H,8,9)
• InChIKey: LLYSZAUNEYRNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-dioxolan-2-yl)propanoic acid
• IUPAC Traditional name: 3-(2-methyl-1,3-dioxolan-2-yl)propanoic acid
• Synonyms: 3-(2-Methyl-1,3-dioxolan-2-yl)propanoic Acid; Levulinic Acid Cyclic Ethylene Acetal; 4-Oxo-pentanoic Acid Cyclic 1,2-Ethanediyl Acetal; 2-Methyl-1,3-dioxolane-2-propanoic Acid

Database IDs

• CAS Number: 4388-57-2
• PubChem SID: 164229492
• PubChem CID: 10931724

CALCULATED PROPERTIES

• Acid pKa: 4.311795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95856565
• LogD (pH = 7.4): -2.6994288
• Log P: 0.25494558
• Molar Refractivity: 37.4958 cm^3
• Polarizability: 14.912783 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Methanol
• Apperance: Colourless Oil