2-methoxypropanoic acid

• ChemBase ID: 45327
• Molecular Formular: C4H8O3
• Molecular Mass: 104.10452
• Monoisotopic Mass: 104.04734412
• SMILES: C(=O)(C(OC)C)O
• Canonical SMILES: CC(C(=O)O)OC
• InChI: InChI=1S/C4H8O3/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6)
• InChIKey: ICPWFHKNYYRBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypropanoic acid
• IUPAC Traditional name: 2-methoxypropanoic acid
• Synonyms: 2-Methoxypropionic acid; 2-Methoxypropanoic acid

Database IDs

• CAS Number: 4324-37-2
• MDL Number: MFCD00126928
• PubChem SID: 162050090
• PubChem CID: 92209

CALCULATED PROPERTIES

• Acid pKa: 3.9901018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3476901
• LogD (pH = 7.4): -2.9934227
• Log P: 0.17129698
• Molar Refractivity: 23.591 cm^3
• Polarizability: 9.41032 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.058

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%