3,3-diethoxypropanoic acid

• ChemBase ID: 294653
• Molecular Formular: C7H14O4
• Molecular Mass: 162.18366
• Monoisotopic Mass: 162.08920893
• SMILES: O=C(O)CC(OCC)OCC
• Canonical SMILES: CCOC(CC(=O)O)OCC
• InChI: InChI=1S/C7H14O4/c1-3-10-7(11-4-2)5-6(8)9/h7H,3-5H2,1-2H3,(H,8,9)
• InChIKey: AKTDHHFJFNIILG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diethoxypropanoic acid
• IUPAC Traditional name: 3,3-diethoxypropanoic acid
• Synonyms: 3,3-Diethoxypropanoic acid

Database IDs

• CAS Number: 6191-97-5
• MDL Number: MFCD06208054
• PubChem SID: 180680184
• PubChem CID: 415282

CALCULATED PROPERTIES

• Acid pKa: 4.4618487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24274792
• LogD (pH = 7.4): -2.0075076
• Log P: 0.832064
• Molar Refractivity: 39.0748 cm^3
• Polarizability: 15.614053 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%