3-(2-methoxyethoxy)propanoic acid

• ChemBase ID: 263905
• Molecular Formular: C6H12O4
• Molecular Mass: 148.15708
• Monoisotopic Mass: 148.07355886
• SMILES: C(=O)(CCOCCOC)O
• Canonical SMILES: COCCOCCC(=O)O
• InChI: InChI=1S/C6H12O4/c1-9-4-5-10-3-2-6(7)8/h2-5H2,1H3,(H,7,8)
• InChIKey: KWMXBFIAGYXCCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethoxy)propanoic acid
• IUPAC Traditional name: 3-(2-methoxyethoxy)propanoic acid
• Synonyms: 3-(2-methoxyethoxy)propanoic acid

Database IDs

• MDL Number: MFCD09939037
• PubChem SID: 164319815
• PubChem CID: 16718874

CALCULATED PROPERTIES

• Acid pKa: 4.3925133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3459255
• LogD (pH = 7.4): -3.1011927
• Log P: -0.20743003
• Molar Refractivity: 34.84 cm^3
• Polarizability: 13.797927 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.32

Product Information

• Purity: 95%