2-hydroxy-6-methyl-3-(propan-2-yl)benzoic acid

• ChemBase ID: 58924
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1cc(c(c(c1C)C(=O)O)O)C(C)C
• Canonical SMILES: CC(c1ccc(c(c1O)C(=O)O)C)C
• InChI: InChI=1S/C11H14O3/c1-6(2)8-5-4-7(3)9(10(8)12)11(13)14/h4-6,12H,1-3H3,(H,13,14)
• InChIKey: FNWNGQGTFICQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-methyl-3-(propan-2-yl)benzoic acid
• IUPAC Traditional name: o-thymotic acid
• Synonyms: 2-Hydroxy-3-isopropyl-6-methylbenzoic acid; 3-Isopropyl-6-methylsalicylic acid; 2-Hydroxy-3-isopropyl-6-methylbenzoic acid; 3-异丙基-6-甲基水杨酸; 2-羟基-3-异丙基-6-甲基苯甲酸

Database IDs

• CAS Number: 548-51-6
• EC Number: 208-949-4
• MDL Number: MFCD00020270
• PubChem SID: 24860743; 162063687
• PubChem CID: 11052

CALCULATED PROPERTIES

• Acid pKa: 2.674965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9882853
• LogD (pH = 7.4): 0.23305497
• Log P: 3.735694
• Molar Refractivity: 54.5271 cm^3
• Polarizability: 20.479242 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: GZ6002990
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: HOC6H2[CH(CH3)2](CH3)CO2H

DETAILS

Sigma Aldrich - 339911

Application
Suitable for nuclear reactor applications.
Packaging
10 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 339911.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.