3-methoxybutanoic acid

• ChemBase ID: 180407
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: C(=O)(CC(C)OC)O
• Canonical SMILES: CC(OC)CC(=O)O
• InChI: InChI=1S/C5H10O3/c1-4(8-2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
• InChIKey: MXJDPWXQIVDAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybutanoic acid
• IUPAC Traditional name: butyric acid, 3-methoxy-
• Synonyms: 3-Methoxybutanoic acid

Database IDs

• CAS Number: 10024-70-1
• MDL Number: MFCD00029817
• PubChem SID: 164236317
• PubChem CID: 24803

CALCULATED PROPERTIES

• Acid pKa: 4.5584188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7313808
• LogD (pH = 7.4): -2.5050375
• Log P: 0.2561205
• Molar Refractivity: 28.2153 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): 0.124

Product Information

• Purity: 95%