2-(propan-2-yloxy)acetic acid

• ChemBase ID: 56249
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: CC(OCC(=O)O)C
• Canonical SMILES: CC(OCC(=O)O)C
• InChI: InChI=1S/C5H10O3/c1-4(2)8-3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
• InChIKey: OAIRTVZAAFZBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)acetic acid
• IUPAC Traditional name: isopropoxyacetic acid
• Synonyms: Isopropoxyacetic acid; 2-(propan-2-yloxy)acetic acid; 2-isopropoxyacetic acid; Isopropoxy-acetic acid

Database IDs

• CAS Number: 33445-07-7
• MDL Number: MFCD09055367
• PubChem SID: 162061012
• PubChem CID: 517213

CALCULATED PROPERTIES

• Acid pKa: 4.1874957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9546112
• LogD (pH = 7.4): -2.66601
• Log P: 0.37591574
• Molar Refractivity: 28.2645 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): 0.447

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%