2-(propan-2-yloxy)propanoic acid

• ChemBase ID: 143836
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: CC(C)OC(C)C(=O)O
• Canonical SMILES: CC(C(=O)O)OC(C)C
• InChI: InChI=1S/C6H12O3/c1-4(2)9-5(3)6(7)8/h4-5H,1-3H3,(H,7,8)
• InChIKey: MWDCBSZUHUONCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)propanoic acid
• IUPAC Traditional name: 2-isopropoxypropanoic acid
• Synonyms: 2-Isopropoxypropanoic acid; 2-isopropoxypropanoic acid

Database IDs

• CAS Number: 79885-46-4
• MDL Number: MFCD09864396
• PubChem SID: 162238053
• PubChem CID: 17046910

CALCULATED PROPERTIES

• Acid pKa: 4.257792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31947094
• LogD (pH = 7.4): -2.0486345
• Log P: 0.94468
• Molar Refractivity: 32.7584 cm^3
• Polarizability: 13.042427 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H12O3

DETAILS

Sigma Aldrich - CBR00291

Other Notes
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