화학 백과사전 / Other Organic Chemicals / Organic Intermediate / Pharmaceutical Intermediates

2-tert-Butyl-6-methyl-phenol

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.

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이름 및 식별자
성질
MSDS 정보
NMR 스펙트럼
화학 데이터 계산
실제 제품 정보

1. 이름 및 식별자

1.1 제품명: 2-tert-Butyl-6-methyl-phenol

1.2 동의어: 6-tert-Butyl-o-cresol

1.3 CAS No.: 2219-82-1

1.4 CID: 16678

1.5 EINECS 번호: 218-734-7

1.6 분자식: (CH3)3CC6H3(CH3)OH

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 InchiKey: BKZXZGWHTRCFPX-UHFFFAOYSA-N

1.9 교회법에 의거 한 SMILES: CC1=C(C(=CC=C1)C(C)(C)C)O

1.10 이성질체 SMILES: CC1=C(C(=CC=C1)C(C)(C)C)O

2. 성질

2.1 pKa: 11.69±0.10(Predicted)

3. MSDS 정보

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

모두 보기

4. NMR 스펙트럼

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

5. 합성 선형

2219-82-1Total: 15 합성 선형

98-27-1 20 공급자

2219-82-1 50 공급자

2362-12-1 64 공급자

2219-82-1 50 공급자

모두 보기

6. 전구체 및 제품

업스트림 제품:

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

다운스트림 제품:

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

7. 화학 데이터 계산

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==