기본 정보
- 표준 SMILES
Cc1ccc(C(C)(C)C)c(O)c1- InChIKey
XOUQAVYLRNOXDO-UHFFFAOYSA-N- 분자식
- C11H16O
- 평균 분자량
- 164.24 g/mol
- 단동위원소 질량
- 164.12011513
이름 및 식별자
- 우선 이름
- 6-tert-Butyl-m-cresol
- IUPAC
- 2-tert-butyl-5-methylphenol
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
88-60-8- PubChem CID
- 6937
- DTXSID
DTXSID2026529- ChEMBL
CHEMBL1880057- UNII
- UXV32MJ2CA
- EC Number
- 201-842-3
- Nikkaji
- J101.497H
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 146
실험 및 물리화학적 성질
Kovats Retention Index
1340.4
1365.4;1366.4;1368.5
2260;2228;2229
안전 및 규제
GHS 분류
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H314 (76.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H315 (23.8%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (42.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (23.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (23.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H411 (21.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 164 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
Chemical: Phenol, 2-(1,1-dimethylethyl)-5-methyl-
Phenol, 2-(1,1-dimethylethyl)-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-(1,1-dimethylethyl)-5-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 26-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/13836
Phenol, 2-(1,1-dimethylethyl)-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Acute Tox. 4 (100%);Skin Corr. 1B (76.2%);Skin Irrit. 2 (23.8%);Eye Dam. 1 (42.1%);Eye Irrit. 2 (23.8%);STOT SE 3 (23.8%);Aquatic Chronic 2 (21.3%)
Hazardous to the aquatic environment (Acute) - Category 2;Hazardous to the aquatic environment (Long-term) - Category 2
Acute toxicity (Oral) - Category 4;Acute toxicity (Dermal) - Category 4;Skin corrosion/irritation - Category 1;Serious eye damage/eye irritation - Category 1;Reproductive toxicity - Category 2;Specific target organ toxicity - Single exposure - Category 2 (kidney, central nervous system);Specific target organ toxicity - Repeated exposure - Category 2 (liver);Hazardous to the aquatic environment (Acute) - Category 2;Hazardous to the aquatic environment (Long-term) - Category 2
독성 정보
규제 정보
Regulatory Information
Chemical: Phenol, 2-(1,1-dimethylethyl)-5-methyl-
Phenol, 2-(1,1-dimethylethyl)-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-(1,1-dimethylethyl)-5-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 26-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/13836
Phenol, 2-(1,1-dimethylethyl)-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
화학 및 산업
약리 정보
Absorption, Distribution and Excretion
WHEN 6-TERT-BUTYL-M-CRESOL WAS ALLOWED TO INTERACT WITH BOVINE SERUM ALBUMIN, THE NUMBERS OF SITES OCCUPIED/MOLECULE OF PROTEIN WAS 17. THE NUMBER OF SITES OCCUPIED WAS A LINEAR FUNCTION OF THE DISTRIBUTION COEFFICIENT FOR PARTITION BETWEEN HYDRATED SILICA & THE ORGANIC MOBILE PHASE IN THIN-LAYER CHROMATOGRAPHY & A LINEAR FUNCTION OF THE DIFFERENCES BETWEEN THE O-H STRETCHING FREQUENCIES INFRARED SPECTRA OF THE M-CRESOLS IN CARBON TETRACHLORIDE SOLN & IN THE PURE LIQ STATE. THE BINDING OF M-CRESOLS APPARENTLY INCR WITH THEIR STERIC HINDRANCE, & THE BINDING DEPENDS ON THE PARTITION BETWEEN AN AQ PHASE & ORG PHASE.
용도 및 제조
Uses
Used to make musk ambrette (fixative in perfumes), bridged phenol compounds (rubber antioxidants), and phenolic antioxidants (for thermoplastics); Also used as an antioxidant and stabilizer for coumarone-indene resins and polyvinyl ethers and as a stabilizer for trichloro- and perchloroethylene; [HSDB]
Plastic Composites Manufacturing [Category: Industry]
CHEM INT FOR MUSK AMBRETTE USED AS FIXATIVE IN PERFUMES
CHEM INT FOR BRIDGED PHENOL COMPDS (RUBBER ANTIOXIDANTS)
CHEM INT FOR PHENOLIC ANTIOXIDANTS USED IN THERMOPLASTICS
INT FOR REACTION PRODUCT WITH SULFUR DICHLORIDE
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1980) 1.06X10+8 G-UNSPECIFIED ISOMER
(1981) 7.46X10+7 GRAMS (PRINCPL CUSTMS DISTS)
U.S. Production
2022: 1,000,000 - <5,000,000 lb;2021: 1,000,000 - <5,000,000 lb;2020: 1,000,000 - <5,000,000 lb
(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS
(1981) PROBABLY GREATER THAN 2.27X10+6 GRAMS
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