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

• ChemBase ID: 144660
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: CC(C)c1ccc(c(c1)C(C)C)O
• Canonical SMILES: CC(c1ccc(c(c1)C(C)C)O)C
• InChI: InChI=1S/C12H18O/c1-8(2)10-5-6-12(13)11(7-10)9(3)4/h5-9,13H,1-4H3
• InChIKey: KEUMBYCOWGLRBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(propan-2-yl)phenol
• IUPAC Traditional name: phenol, 2,4-diisopropyl-
• Synonyms: 2,4-Diisopropylphenol; 2,4-Bis(1-methylethyl)phenol; 2,4-Diisopropylphenol; 2,4-二异丙基苯酚

Database IDs

• CAS Number: 2934-05-6
• EC Number: 220-906-1
• MDL Number: MFCD01707536
• PubChem SID: 24879699; 162238872
• PubChem CID: 18048

CALCULATED PROPERTIES

• Acid pKa: 10.765032
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1596966
• LogD (pH = 7.4): 4.1595125
• Log P: 4.159699
• Molar Refractivity: 56.4205 cm^3
• Polarizability: 21.852633 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-80 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.948 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5130(lit.)

Safety Information

• RTECS: SL0800000
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: [(CH3)2CH]2C6H3OH

DETAILS

Sigma Aldrich - 557811

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - D455290

2,4-Diisopropylphenol is a related compound of Propofol (P829750), as an antioxidant.

REFERENCES

• Bahri, M., et al.: Biophys. Chem., 129, 82 (2007)
• Foti, M., et al.: J. Pharm. Pharmacol., 59, 1673 (2007)
• Gutierrez, M., et al.: Life Sci., 72, 2337 (2007)