2-tert-butyl-4-methoxyphenol

• ChemBase ID: 105209
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: COc1ccc(O)c(c1)C(C)(C)C
• Canonical SMILES: COc1ccc(c(c1)C(C)(C)C)O
• InChI: InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3
• InChIKey: MRBKEAMVRSLQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-methoxyphenol
• IUPAC Traditional name: 3-tert-butyl-4-hydroxyanisole
• Synonyms: Butylhydroxyanisolum; 3-tert-Butyl-4-hydroxyanisole; 2-(tert-butyl)-4-methoxyphenol; BHA; tert-BUTYLHYDROXYANISOLE TECHNICAL GRADE; 3-BHA; 2-tert-Butyl-4-methoxyphenol; 3-tert-BUTYL-4-HYDROXYANISOLE; 4-羟基-3-叔丁基-苯甲醚; 2-叔丁基-4-甲氧基苯酚; 3-叔丁基-4-羟基苯甲醚

Database IDs

• CAS Number: 25013-16-5; 121-00-6
• EC Number: 246-563-8; 204-442-7
• MDL Number: MFCD00040484
• Beilstein Number: 1867499
• PubChem SID: 162091951; 24851349; 24890272
• PubChem CID: 8456

CALCULATED PROPERTIES

• Acid pKa: 10.574962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.057062
• LogD (pH = 7.4): 3.0567768
• Log P: 3.0570655
• Molar Refractivity: 53.168 cm^3
• Polarizability: 20.737276 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-55°C; 48-63 °C; 57 - 60°C
• Flash Point: 110 °C; 230 °F

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: SK1575000; SL1945000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: R:22-45-36/37/38
• Safety Statements: S:25-28-29-45-36/37/39
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≤5.0% 2-BHA basis (GC); ≥95%; ≥95.0% 3-BHA basis (GC); ≥98.0% (sum of isomers, GC); 98%
• Grade: Ph Eur; TECHNICAL
• Ignition Residue: ≤0.05%
• Impurities: ≤1% 4-hydroxyanisole
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Empirical Formula (Hill Notation): C11H16O2

DETAILS

MP Biomedicals - 05203270

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02159077

Purity: 98%+

Sigma Aldrich - B6655

Other Notes
最少含 90% 3-BHA 且最多含 8% 2-BHA

Sigma Aldrich - 167371

Packaging
100, 500 g in poly bottle

Sigma Aldrich - 20021

Packaging
100, 500 g in poly bottle