(2S)-2-methoxypropanoic acid

• ChemBase ID: 173146
• Molecular Formular: C4H8O3
• Molecular Mass: 104.10452
• Monoisotopic Mass: 104.04734412
• SMILES: C[C@@H](C(=O)O)OC
• Canonical SMILES: C[C@@H](C(=O)O)OC
• InChI: InChI=1S/C4H8O3/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6)/t3-/m0/s1
• InChIKey: ICPWFHKNYYRBSZ-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methoxypropanoic acid
• IUPAC Traditional name: (2S)-2-methoxypropanoic acid
• Synonyms: (2S)-2-Methoxy-propanoic Acid; (S)-(-)-2-Methoxypropionic Acid; (R)-2-Methoxypropanoic Acid; (R)-(+)-2-Methoxypropionic Acid

Database IDs

• CAS Number: 23943-96-6; 23953-00-6
• PubChem SID: 164229056
• PubChem CID: 5702566

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

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Colorless Oil
• Boiling Point: 108-110°C/30 mm

Safety Information

• Storage Condition: Refrigerator