2-tert-butyl-4-methoxyphenol; 3-tert-butyl-4-methoxyphenol

• ChemBase ID: 126294
• Molecular Formular: C22H32O4
• Molecular Mass: 360.48708
• Monoisotopic Mass: 360.2300595
• SMILES: O(c1ccc(O)cc1C(C)(C)C)C.O(c1ccc(O)c(c1)C(C)(C)C)C
• Canonical SMILES: COc1ccc(cc1C(C)(C)C)O.COc1ccc(c(c1)C(C)(C)C)O
• InChI: InChI=1S/2C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12;1-11(2,3)9-7-8(12)5-6-10(9)13-4/h2*5-7,12H,1-4H3
• InChIKey: CZBZUDVBLSSABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-methoxyphenol; 3-tert-butyl-4-methoxyphenol
• IUPAC Traditional name: 3-tert-butyl-4-hydroxyanisole; 3-tert-butyl-4-methoxyphenol
• Synonyms: BOA; tert-Butyl-4-hydroxyanisole; (1,1-Dimethylethyl)-4-methoxyphenol; tert-Butyl-4-methoxyphenol; Antioxyne B; Butylated hydroxyanisole; BHA; Butylated hydroxyanisole; 2(3)-tert-Butyl-4-methoxyphenol; 2(3)-叔-丁基-4-甲氧基苯酚

Database IDs

• CAS Number: 25013-16-5
• EC Number: 246-563-8
• MDL Number: MFCD01779059
• Merck Index: 141547
• PubChem SID: 162220633
• PubChem CID: 24667
• CHEMBL: 502074
• Chemspider ID: 23068
• Unique Ingredient Identifier: REK4960K2U
• Wikipedia Title: Butylated_hydroxyanisole

CALCULATED PROPERTIES

• Acid pKa: 10.01
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0570521
• LogD (pH = 7.4): 3.0560064
• Log P: 3.0570655
• Molar Refractivity: 53.168 cm^3
• Polarizability: 20.737307 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: freely soluble in ethanol, methanol, propylene glycol; soluble in fats and oils; Insoluble in water
• Apperance: waxy solid
• Melting Point: 48 - 55°C; 55-65°C
• Boiling Point: 264 - 270°C
• Density: 1.0587 g/cm3 at 20 °C
• Refractive Index: 1.5303 at 589.3nm

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-40
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H301-H351
• GHS Precautionary statements: P281-P301+P310-P321-P308+P313-P405-P501A

Product Information

• Purity: 96%