2-methoxybutanoic acid

• ChemBase ID: 45332
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: C(=O)(C(OC)CC)O
• Canonical SMILES: CCC(C(=O)O)OC
• InChI: InChI=1S/C5H10O3/c1-3-4(8-2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
• InChIKey: GVSTYPOYHNVKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxybutanoic acid
• IUPAC Traditional name: 2-methoxybutanoic acid
• Synonyms: 2-Methoxybutanoic acid

Database IDs

• CAS Number: 56674-69-2
• MDL Number: MFCD09864397
• PubChem SID: 162050095
• PubChem CID: 12693685

CALCULATED PROPERTIES

• Acid pKa: 4.1384783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68325406
• LogD (pH = 7.4): -2.3805385
• Log P: 0.6938194
• Molar Refractivity: 28.115 cm^3
• Polarizability: 11.2225 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.587

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%