2,4,6-tris(propan-2-yl)benzoic acid

• ChemBase ID: 295362
• Molecular Formular: C16H24O2
• Molecular Mass: 248.36056
• Monoisotopic Mass: 248.17763001
• SMILES: CC(C)c1cc(c(c(c1)C(C)C)C(=O)O)C(C)C
• Canonical SMILES: CC(c1cc(cc(c1C(=O)O)C(C)C)C(C)C)C
• InChI: InChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18)
• InChIKey: ULVHAZFBJJXIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tris(propan-2-yl)benzoic acid
• IUPAC Traditional name: 2,4,6-triisopropylbenzoic acid
• Synonyms: 2,4,6-Triisopropylbenzoic acid; 2,4,6-三异丙基苯甲酸

Database IDs

• CAS Number: 49623-71-4
• EC Number: 256-400-2
• MDL Number: MFCD00015031
• Beilstein Number: 2372331
• PubChem SID: 180680893
• PubChem CID: 96214

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Acid pKa: 3.8579807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.719637
• LogD (pH = 7.4): 2.1310635
• Log P: 5.365856
• Molar Refractivity: 75.8866 cm^3
• Polarizability: 28.99601 Å^3
• Polar Surface Area: 37.3 Å^2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 184-187°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%

REFERENCES

• Hindered acid.