2-(2,4,6-trimethylphenyl)acetic acid

• ChemBase ID: 87145
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O=C(Cc1c(cc(cc1C)C)C)O
• Canonical SMILES: OC(=O)Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13)
• InChIKey: CQWMQAKKAHTCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,6-trimethylphenyl)acetic acid
• IUPAC Traditional name: (2,4,6-trimethylphenyl)acetic acid
• Synonyms: 2-mesitylacetic acid; 2,4,6-Trimethylphenylacetic acid; Mesitylacetic acid; 2,4,6-Trimethylphenylacetic acid; 2-(2,4,6-trimethylphenyl)acetic acid; 2,4,6-三甲基苯乙酸; 均三甲苯基乙酸; 2,4,6-三甲基苯乙酸

Database IDs

• CAS Number: 4408-60-0; 52629-46-6
• EC Number: 224-556-0
• MDL Number: MFCD00014368
• Beilstein Number: 2209880
• PubChem SID: 162074261; 24879388
• PubChem CID: 78123

CALCULATED PROPERTIES

• Acid pKa: 4.9121437
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4641101
• LogD (pH = 7.4): 0.69976217
• Log P: 3.1512582
• Molar Refractivity: 52.4892 cm^3
• Polarizability: 19.809288 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-168°C; 167-170°C; 167-171 °C(lit.); 170 - 172°C
• Hydrophobicity(logP): 2.811

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Linear Formula: (CH3)3C6H2CH2CO2H

DETAILS

Sigma Aldrich - 554286

Packaging
25 g in glass bottle