2-propoxyacetic acid

• ChemBase ID: 59117
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: C(=O)(O)COCCC
• Canonical SMILES: CCCOCC(=O)O
• InChI: InChI=1S/C5H10O3/c1-2-3-8-4-5(6)7/h2-4H2,1H3,(H,6,7)
• InChIKey: SGUYGLMQEOSQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propoxyacetic acid
• IUPAC Traditional name: propoxyacetic acid
• Synonyms: 2-propoxyacetic acid; Propoxyacetic acid

Database IDs

• CAS Number: 54497-00-6
• MDL Number: MFCD09744041
• PubChem SID: 162063880
• PubChem CID: 100383

CALCULATED PROPERTIES

• Acid pKa: 4.1876936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.84847635
• LogD (pH = 7.4): -2.5599294
• Log P: 0.48186308
• Molar Refractivity: 28.3697 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): 0.667

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%