3,4,5-trimethylbenzoic acid

• ChemBase ID: 287131
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: Cc1cc(cc(C)c1C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(C)c(c(c1)C)C
• InChI: InChI=1S/C10H12O2/c1-6-4-9(10(11)12)5-7(2)8(6)3/h4-5H,1-3H3,(H,11,12)
• InChIKey: OWBVULKHVZHYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethylbenzoic acid
• IUPAC Traditional name: 3,4,5-trimethylbenzoic acid
• Synonyms: 3,4,5-Trimethylbenzoic acid

Database IDs

• CAS Number: 1076-88-6
• PubChem SID: 180672662
• PubChem CID: 136849

CALCULATED PROPERTIES

• Acid pKa: 4.267233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9158185
• LogD (pH = 7.4): 0.18448864
• Log P: 3.171093
• Molar Refractivity: 48.4378 cm^3
• Polarizability: 17.942194 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%