3,5-di-tert-butyl-4-hydroxybenzoic acid

• ChemBase ID: 79614
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: O=C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)O
• Canonical SMILES: OC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)
• InChIKey: YEXOWHQZWLCHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-di-tert-butyl-4-hydroxybenzoic acid
• IUPAC Traditional name: 3,5-di-tert-butyl-4-hydroxybenzoic acid
• Synonyms: 3,5-Di(tert-butyl)-4-hydroxybenzoic acid; 3,5-Di-tert-butyl-4-hydroxybenzoic acid; 3,5-二叔丁基-4-羟基苯甲酸

Database IDs

• CAS Number: 1421-49-4
• EC Number: 215-823-2
• MDL Number: MFCD00008827
• Beilstein Number: 2216948
• PubChem SID: 24848587; 162044377
• PubChem CID: 15007

CALCULATED PROPERTIES

• Acid pKa: 4.3589354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2477794
• LogD (pH = 7.4): 1.4979389
• Log P: 4.417376
• Molar Refractivity: 72.6269 cm^3
• Polarizability: 27.828638 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-209 °C; 206-209 °C(lit.); 206-209°C

Safety Information

• Storage Warning: Irritant
• RTECS: DG6320000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 98%
• Grade: purum
• Linear Formula: [(CH3)3C]2C6H2(OH)CO2H

DETAILS

Sigma Aldrich - 143472

Packaging
10, 100 g in poly bottle