2-propoxypropanoic acid

• ChemBase ID: 59116
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(C(OCCC)C)O
• Canonical SMILES: CC(C(=O)O)OCCC
• InChI: InChI=1S/C6H12O3/c1-3-4-9-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: CPCVNVLTHQVAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propoxypropanoic acid
• IUPAC Traditional name: 2-propoxypropanoic acid
• Synonyms: 2-Propoxypropanoic acid

Database IDs

• CAS Number: 56674-67-0
• MDL Number: MFCD11619042
• PubChem SID: 162063879
• PubChem CID: 14495546

CALCULATED PROPERTIES

• Acid pKa: 4.2579904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2133368
• LogD (pH = 7.4): -1.9425464
• Log P: 1.0506274
• Molar Refractivity: 32.8636 cm^3
• Polarizability: 13.042427 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false