Encyclopedia / Other Organic Chemicals / Organic Intermediate / Pharmaceutical Intermediates

2-tert-Butyl-6-methylphenol

CAS：2219-82-1
MW:164.24414
MF：C11H16O

2-tert-Butyl-6-methylphenol, with the chemical formula C11H16O and CAS registry number 2219-82-1, is a compound known for its antioxidant properties. This colorless crystalline solid, also referred to as BHT or butylated hydroxytoluene, is commonly used as a food preservative and stabilizer in various industries. It acts as a free radical scavenger, preventing oxidation and extending the shelf life of products. BHT is also used in cosmetics, pharmaceuticals, and rubber industry. It is considered safe for consumption and has been approved by regulatory authorities worldwide. However, excessive intake of BHT may have potential health risks, and its use is regulated in some countries. Overall, 2-tert-Butyl-6-methylphenol plays a crucial role in preserving the quality and stability of numerous products.

View more+

Email Tweet Share

Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 2-tert-Butyl-6-methylphenol

1.2 Synonyms: 2-(1,1-dimethylethyl)-6-methyl-pheno; 2-(1,1-Dimethylethyl)-6-methylphenol; 2-METHYL-6-TERT-BUTYLPHENOL; 2-tert-butyl-6-methyl-pheno; 2-tert-Butyl-6-methylphenol; 4-Hydroxy-3-methyl-5-tert-butylbenzol; 6-TERT-BUTYL ORTHO-CRESOL; 6-TERT-BUTYL-2-METHYLPHENOL; 6-TERT-BUTYL-O-CRESOL; NSC 78461; o-Cresol, 6-tert-butyl-; Phenol, 2-(1,1-dimethylethyl)-6-methyl-;

View all

1.3 CAS No.: 2219-82-1

1.4 CID: 16678

1.5 EINECS: 218-734-7

1.6 Molecular Formula: C11H16O

1.7 Inchi: InChI=1S/C11H16O/c1-8-6-5-7-9(10(8)12)11(2,3)4/h5-7,12H,1-4H3

1.8 InChkey: BKZXZGWHTRCFPX-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=C(C(=CC=C1)C(C)(C)C)O

1.10 Isomers Smiles: CC1=C(C(=CC=C1)C(C)(C)C)O

2. Properties

2.1 Appearance: clear to pale semi soild

2.2 Chemical Properties: Crystalline solid, light straw color. Soluble in methyl ethyl ketone, ethanol,benzene, and isooctane; insoluble in water. Combustible.

2.3 pKa: 11.69±0.10(Predicted)

2.4 Water Solubility: Insoluble AUTOIGNITION

2.5 StorageTemp: Keep tightly closed. Store in a cool dry place.

3. Use and Manufacturing

3.1 Description

2-tert-Butyl-6-methylphenol, also known as Cas 2219-82-1, is a chemical compound with the molecular formula C11H16O. It appears as a white crystalline solid with a slight phenolic odor. The basic structure of 2-tert-Butyl-6-methylphenol consists of a tert-butyl group and a methyl group attached to a phenol ring. This compound is sparingly soluble in water.

Safety Information: 2-tert-Butyl-6-methylphenol may cause skin irritation and eye irritation. It is harmful if swallowed and may cause respiratory irritation. It is important to handle this chemical with caution and use appropriate protective measures, such as gloves and goggles, when working with it. In case of ingestion or contact with skin or eyes, immediate medical attention should be sought.

Applicable Fields

Antioxidant: 2-tert-Butyl-6-methylphenol is commonly used as an antioxidant in various industries. Its purpose in this field is to prevent or slow down the oxidation of substances, thereby extending their shelf life. The mechanism of action of 2-tert-Butyl-6-methylphenol as an antioxidant involves its ability to donate hydrogen atoms to free radicals, thereby neutralizing them and preventing further oxidation.

Preservative: This chemical compound is also used as a preservative in certain products. Its purpose in this field is to inhibit the growth of microorganisms and prevent spoilage. The mechanism of action of 2-tert-Butyl-6-methylphenol as a preservative involves its ability to disrupt the cell membranes of microorganisms, leading to their death or inhibition of growth.

Storage

Conditions: Store in a cool and dry place, away from direct sunlight.

View all

3.2 Usage: Chemical intermediate. 2-tert-Butyl-6-methylphenolSupplier

4. Safety and Handling

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: Poison by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.
Safety information of 2-Tert-Butyl-6-methylphenol (2219-82-1):
Hazard Codes C
Risk Statements
34 Causes burns
37 Irritating to the respiratory system
Safety Statements
26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
28 After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer)
36/37/39 Wear suitable protective clothing, gloves and eye/face protection
45 In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
RIDADR UN 2430 8/PG 1
WGK Germany 3
RTECS SK1578200
HazardClass 8
PackingGroup III

View all

4.3 Toxicity: Intravenous-Mouse LD50: 120 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H314 Causes severe skin burns and eye damage
Precautionary statement(s)
Prevention	P260 Do not breathe dust/fume/gas/mist/vapours/spray. P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : CCl4 solution

IR : KBr disc

IR : liquid film

IR : nujol mull

Mass

Mass spectrum (electron ionization)

UV/Visible spectrum

7. Synthesis Route

2219-82-1Total: 15 Synthesis Route

98-27-1 20 Suppliers

2219-82-1 50 Suppliers

2362-12-1 64 Suppliers

2219-82-1 50 Suppliers

View all

8. Precursor and Product

precursor:

88-18-6

25476-59-9

98-27-1

27996-19-6

616-55-7

64325-12-8

2362-12-1

95-48-7

115-11-7

67-56-1

product:

90179-52-5

61248-65-5

61248-66-6

98-27-1

616-55-7

3432-00-6

13117-94-7

2417-00-7

51067-63-1

61248-72-4

9. Computed Properties

Molecular Weight：164.24414g/mol
Molecular Formula：C₁₁H₁₆O
Compound Is Canonicalized：True
XLogP3-AA：164.120115130
Monoisotopic Mass：164.120115130
Complexity：146
Rotatable Bond Count：1
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：20.2
Heavy Atom Count：：12
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAECIgIJiKCERKAcAAkwBEImAeAwOAPgAACAAAIAAAAAAQAABAAAAAAAAAAAA==