4-methoxybutanoic acid

• ChemBase ID: 259274
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: C(=O)(O)CCCOC
• Canonical SMILES: COCCCC(=O)O
• InChI: InChI=1S/C5H10O3/c1-8-4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)
• InChIKey: VRRCYIFZBSJBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybutanoic acid
• IUPAC Traditional name: 4-methoxybutanoic acid
• Synonyms: 4-methoxybutanoic acid

Database IDs

• CAS Number: 29006-02-8
• MDL Number: MFCD00029855
• PubChem SID: 164315184
• PubChem CID: 92264

CALCULATED PROPERTIES

• Acid pKa: 4.593125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8283678
• LogD (pH = 7.4): -2.6040132
• Log P: 0.12820669
• Molar Refractivity: 28.5515 cm^3
• Polarizability: 11.2225 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.031

Product Information

• Purity: 95%