2,5-di-tert-butyl-4-methoxyphenol

• ChemBase ID: 150774
• Molecular Formular: C15H24O2
• Molecular Mass: 236.34986
• Monoisotopic Mass: 236.17763001
• SMILES: CC(C)(C)c1cc(c(cc1OC)C(C)(C)C)O
• Canonical SMILES: COc1cc(c(cc1C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C15H24O2/c1-14(2,3)10-9-13(17-7)11(8-12(10)16)15(4,5)6/h8-9,16H,1-7H3
• InChIKey: FLLRQABPKFCXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-di-tert-butyl-4-methoxyphenol
• IUPAC Traditional name: 2,5-di-tert-butyl-4-methoxyphenol
• Synonyms: 2,5-Di-tert-butyl-4-hydroxyanisole; 2,5-Di-tert-butyl-4-methoxyphenol; 2,5-二叔丁基-4-羟基苯甲醚; 2,5-二叔丁基-4-甲氧基苯酚

Database IDs

• CAS Number: 1991-52-2
• EC Number: 217-873-0
• MDL Number: MFCD00274238
• PubChem SID: 162244934; 24868333
• PubChem CID: 74812

CALCULATED PROPERTIES

• Acid pKa: 10.622125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6021185
• LogD (pH = 7.4): 4.601863
• Log P: 4.602122
• Molar Refractivity: 71.8339 cm^3
• Polarizability: 28.034725 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-102 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: CH3OC6H2[C(CH3)3]2OH

DETAILS

Sigma Aldrich - 447323

Packaging
5, 25 g in glass bottle