2,6-di-tert-butylphenol

• ChemBase ID: 108370
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: CC(C)(C)c1cccc(c1O)C(C)(C)C
• Canonical SMILES: CC(c1cccc(c1O)C(C)(C)C)(C)C
• InChI: InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3
• InChIKey: DKCPKDPYUFEZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butylphenol
• IUPAC Traditional name: 2,6-di-tert-butylphenol
• Synonyms: 2,6-Di-tert-butylphenol; 2,6-bis(1,1-dimethylethyl)phenol; dibutylphenol; 2,6-bis(tert-butyl)phenol; and 2,6-di(1,1-dimethylethyl) phenol; 2,6-DTBl; Ethanox 701, Ethyl 701, Ethyl AN 701, Irganox L 140, Isonox 103, TK 12891; 2,6-DI-tert-BUTYLPHENOL; 2,6-二-叔-丁基苯酚; 2,6-二叔丁基苯酚

Database IDs

• CAS Number: 128-39-2
• EC Number: 204-884-0
• MDL Number: MFCD00008820
• Beilstein Number: 1841887
• PubChem SID: 162094160; 24893900
• PubChem CID: 31405
• CHEMBL: 281071
• Chemspider ID: 29135
• Wikipedia Title: 2,6-Di-tert-butylphenol

CALCULATED PROPERTIES

• Acid pKa: 11.261089
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7597923
• LogD (pH = 7.4): 4.7597337
• Log P: 4.759793
• Molar Refractivity: 65.3707 cm^3
• Polarizability: 25.545673 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Low-melting colourless solid
• Melting Point: 34-36 °C; 34-37 °C; 34-37 °C(lit.); 35-38°C
• Boiling Point: 252-253°C; 253 °C; 253 °C(lit.)
• Flash Point: 120 °C; 120°C(248°F); 248 °F
• Density: 0.914
• Vapor Pressure: <0.01 mmHg ( 20 °C)

Safety Information

• RTECS: SK8265000
• European Hazard Symbols: Nature polluting (N); X; Irritant (Xi); Harmful (Xn)
• UN Number: 2430; UN3077
• German water hazard class: 2
• Hazard Class: 8; 9
• Packing Group: 3; III
• Risk Statements: 22-51/53; 22-52/53; 38-50/53; R22 R36 R37 R38
• Safety Statements: 26-36-61; 36-57-60; 60-61; S22 S36
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411-H401; H302-H412; H315-H410
• GHS Precautionary statements: P273; P273-P264-P270-P301+P312-P330-P501A; P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2430 8/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

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

Product Information

• Purity: ~99% (GC); ≥98.0% (GC); 98%; 99%
• Grade: purum
• Linear Formula: [(CH3)3C]2C6H3OH

DETAILS

MP Biomedicals - 05207123

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D48400

Packaging
1 kg in glass bottle
25, 500 g in glass bottle

Sigma Aldrich - 34800

Frequently Asked Questions
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REFERENCES

• In the presence of KO-t-Bu or KH forms the sterically-hindered base potassium 2,6-di-t-butylphenoxide, which gives superior results to other bases in alkylations employing alkylboranes: J. Am. Chem. Soc., 91, 6852, 6854, 6855 (1969); 92, 1761, 5790 (1970); Synthesis, 427 (1974).
• Widely used antioxidant in fuels, lubricants and polymers.