2,4-bis(2-methylbutan-2-yl)phenol

• ChemBase ID: 109220
• Molecular Formular: C16H26O
• Molecular Mass: 234.37704
• Monoisotopic Mass: 234.19836545
• SMILES: CCC(C)(C)c1ccc(O)c(c1)C(C)(C)CC
• Canonical SMILES: CCC(c1ccc(c(c1)C(CC)(C)C)O)(C)C
• InChI: InChI=1S/C16H26O/c1-7-15(3,4)12-9-10-14(17)13(11-12)16(5,6)8-2/h9-11,17H,7-8H2,1-6H3
• InChIKey: WMVJWKURWRGJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(2-methylbutan-2-yl)phenol
• IUPAC Traditional name: 2,4-di-t-pentylphenol
• Synonyms: 2,4-DI-t-PENTYLPHENOL; 2,4-Di-tert-amylphenol; 2,4-二叔戊基苯酚

Database IDs

• CAS Number: 120-95-6
• EC Number: 204-439-0
• MDL Number: MFCD00041929
• PubChem SID: 24863017; 162096099
• PubChem CID: 8455

CALCULATED PROPERTIES

• Acid pKa: 10.842164
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.648928
• LogD (pH = 7.4): 5.648774
• Log P: 5.6489305
• Molar Refractivity: 74.5727 cm^3
• Polarizability: 29.237127 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 25 °C(lit.)
• Boiling Point: 169-170 °C/22 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.930 g/mL at 25 °C(lit.)

Safety Information

• RTECS: SL3500000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: [C2H5C(CH3)2]2C6H3OH

DETAILS

MP Biomedicals - 05210257

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 372099

Packaging
1 L in glass bottle