3-tert-butyl-2-hydroxy-5-(2-methylpropyl)benzoic acid

• ChemBase ID: 295145
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: CC(C)Cc1cc(c(c(c1)C(C)(C)C)O)C(=O)O
• Canonical SMILES: CC(Cc1cc(C(=O)O)c(c(c1)C(C)(C)C)O)C
• InChI: InChI=1S/C15H22O3/c1-9(2)6-10-7-11(14(17)18)13(16)12(8-10)15(3,4)5/h7-9,16H,6H2,1-5H3,(H,17,18)
• InChIKey: NOJMMINOWONBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-2-hydroxy-5-(2-methylpropyl)benzoic acid
• IUPAC Traditional name: 3-tert-butyl-2-hydroxy-5-(2-methylpropyl)benzoic acid
• Synonyms: 3,5-Di-tert-butylsalicylic acid hydrate; 3,5-Di-tert-butylsalicylic acid

Database IDs

• CAS Number: 19715-19-6
• EC Number: 243-246-6
• MDL Number: MFCD00059058
• PubChem SID: 180680676
• PubChem CID: 73995008

CALCULATED PROPERTIES

• Acid pKa: 2.7702918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5453057
• LogD (pH = 7.4): 1.7155977
• Log P: 5.2118974
• Molar Refractivity: 72.7528 cm^3
• Polarizability: 27.831099 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 157-162°C
• Flash Point: 179°C(354°F)

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37-60; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%