3-(2,6-dimethylphenyl)propanoic acid

• ChemBase ID: 52409
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: C(=O)(CCc1c(cccc1C)C)O
• Canonical SMILES: OC(=O)CCc1c(C)cccc1C
• InChI: InChI=1S/C11H14O2/c1-8-4-3-5-9(2)10(8)6-7-11(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)
• InChIKey: CMUMYLYPFFNWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethylphenyl)propanoic acid
• IUPAC Traditional name: 3-(2,6-dimethylphenyl)propanoic acid
• Synonyms: 3-(2,6-Dimethylphenyl)propionic acid

Database IDs

• CAS Number: 192725-73-8
• MDL Number: MFCD06823961
• PubChem SID: 162057172
• PubChem CID: 10797412

CALCULATED PROPERTIES

• Acid pKa: 4.9530535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4274044
• LogD (pH = 7.4): 0.668416
• Log P: 3.0824056
• Molar Refractivity: 52.049 cm^3
• Polarizability: 19.887962 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%