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

• ChemBase ID: 294366
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: O=C(O)CCC1OCCO1
• Canonical SMILES: OC(=O)CCC1OCCO1
• InChI: InChI=1S/C6H10O4/c7-5(8)1-2-6-9-3-4-10-6/h6H,1-4H2,(H,7,8)
• InChIKey: OMRKVBGGCFPFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxolan-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1,3-dioxolan-2-yl)propanoic acid
• Synonyms: 3-(1,3-Dioxolan-2-yl)propanoic acid

Database IDs

• CAS Number: 4388-56-1
• PubChem SID: 180679897
• PubChem CID: 13030227

CALCULATED PROPERTIES

• Acid pKa: 4.1813316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.329486
• LogD (pH = 7.4): -3.0391886
• Log P: 0.0068828375
• Molar Refractivity: 32.474 cm^3
• Polarizability: 13.101962 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%