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

• ChemBase ID: 151165
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: Cc1ccc(c(c1O)C(=O)O)C(C)C
• Canonical SMILES: OC(=O)c1c(ccc(c1O)C)C(C)C
• InChI: InChI=1S/C11H14O3/c1-6(2)8-5-4-7(3)10(12)9(8)11(13)14/h4-6,12H,1-3H3,(H,13,14)
• InChIKey: ZHLQYPNVDAMSFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4389-53-1
• MDL Number: MFCD00075213
• PubChem SID: 24860883; 162245322
• PubChem CID: 20413

CALCULATED PROPERTIES

• Acid pKa: 2.6123228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.93670404
• LogD (pH = 7.4): 0.2295464
• Log P: 3.735694
• Molar Refractivity: 54.5271 cm^3
• Polarizability: 20.479275 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145 °C(lit.)

Safety Information

• RTECS: GZ6003000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 99%
• Linear Formula: HOC6H2[CH(CH3)2](CH3)CO2H

DETAILS

Sigma Aldrich - 340979

Packaging
5 g in glass bottle