2,4-di-tert-butylphenol

• ChemBase ID: 107566
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: CC(C)(C)c1ccc(O)c(c1)C(C)(C)C
• Canonical SMILES: Oc1ccc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
• InChIKey: ICKWICRCANNIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-di-tert-butylphenol
• IUPAC Traditional name: 2,4-di-T-butylphenol
• Synonyms: 2,4-Di-tert-butylphenol; 2,4-DI-tert-BUTYLPHENOL; 2,4-Bis(1,1-dimethylethyl)phenol; 2,4-Bis(tert-butyl)phenol; 2,4-Di-tert-butylhydroxy-benzene; Agidol 10; NSC 174502; 2,4-二叔丁基苯酚; 2,4-二-叔-丁基苯酚

Database IDs

• CAS Number: 96-76-4
• EC Number: 202-532-0
• MDL Number: MFCD00008828
• Beilstein Number: 1910383
• PubChem SID: 162093252; 24848346; 24861534
• PubChem CID: 7311

CALCULATED PROPERTIES

• Acid pKa: 10.867039
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7597914
• LogD (pH = 7.4): 4.7596455
• Log P: 4.759793
• Molar Refractivity: 65.3707 cm^3
• Polarizability: 25.5441 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56 °C(lit.); 53-57°C; 54-58 °C; 56°C
• Boiling Point: 265 °C(lit.); 265°C
• Flash Point: 115 °C; 129°C(264°F); 239 °F
• Density: 0.887
• Vapor Pressure: 1 mmHg ( 84.5 °C)

Safety Information

• RTECS: SK8260000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 2430; UN3077
• German water hazard class: 2
• Hazard Class: 8; 9
• Packing Group: 3; III
• Risk Statements: 36/37/38-51/53; 36/38-50/53
• Safety Statements: 26-37; 26-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H411-H401; H315-H319-H410
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2430 8/PG 3

Pharmacology Properties

• Gene Information: human ... GABRA1(2554)

Product Information

• Purity: ≥98.0% (GC); 97%; 99%
• Grade: purum
• Linear Formula: [(CH3)3C]2C6H3OH

DETAILS

MP Biomedicals - 05204197

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 137731

Packaging
100, 500 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 34785

Caution
may discolor to yellow on storage

Toronto Research Chemicals - D429475

A chemical constituent of volatile oils from Catunaregam spinosa fruits.

REFERENCES

• Yamaguchi, S., et al.: J. Food Sci., 36, 846 (1971)
• Ajlouni, S., et al.: Food Flavors, 1865 (1971)
• Mau, J., et al.: J. Agric. Food Chem., 45, 4726 (1971)