2-tert-ブチル-p-クレゾール

2-tert-Butyl-4-methylphenol

HCID 17004CAS 2409-55-4

基本情報

標準SMILES
Cc1ccc(O)c(C(C)(C)C)c1
InChIKey
IKEHOXWJQXIQAG-UHFFFAOYSA-N
分子式
C11H16O
平均分子量
164.24 g/mol
単同位体質量
164.12011513

名称と識別子

優先名称
2-tert-Butyl-4-methylphenol
IUPAC
2-tert-butyl-4-methylphenol
現地名
2-tert-ブチル-p-クレゾール
英語名
2-tert-Butyl-4-methylphenol
分子式
C11H16O
分子量
164.24

名称と別名

2-tert-Butyl-4-methylphenol2409-55-42-tert-Butyl-p-cresolo-tert-Butyl-p-cresolp-Cresol, 2-tert-butyl-4-Methyl-6-t-butylphenol2-T-BUTYL-4-METHYLPHENOL4-Methyl-2-t-butylphenol2-(1,1-Dimethylethyl)-4-methylphenol1-Hydroxy-2-tert-butyl-4-methylbenzenePhenol, 2-(1,1-dimethylethyl)-4-methyl-Y9VVU7G7J4
名称をさらに表示
2-tert-ブチル-p-クレゾール2-tert-ブチル-4-メチルフェノル2-TERT-ブチル-4-メチルフェノール2tertブチルpクレゾル2-TERT-ブチル-パラ-クレゾ?ル2‐TERT‐ブチル‐4‐メチルフェノール2-TERT-ブチル-4-クレゾール2-T-ブチル-P-クレゾールTBNMTBP4MMBPCRALOX 240Lowinox MBPCp-ButylcresolMONOBUTYL-P-CRESOL2- di-tert-p-cresol
NSC-603012-TBMPRefChem:483572219-314-62-(tert-butyl)-4-methylphenol4-Methyl-2-tert-butylphenol2-t-Butyl-p-cresol2-Terc.butyl-p-kresol

データベース識別子

CAS
2409-55-4、25567-40-2
PubChem CID
17004
DTXSID
DTXSID2020212
ChEMBL
CHEMBL281976
UNII
Y9VVU7G7J4
EC Number
219-314-6、247-108-6
Nikkaji
J48.502K

物性

構造計算による物性

XLogP
3.6
極性表面積
20.2 Ų
水素結合供与体数
1
水素結合受容体数
1
回転可能結合数
1
重原子数
12

実験および物理化学的性質

Density0.9247 g/cc @ 75 °C
SolubilityInsoluble in water, soluble in oxygenated solvents.
Flash Point105 °C
Boiling Point237 °C
Melting Point55 °C
Vapor Pressure · 2 件

0.02 [mmHg]

0.025 mm Hg at 25 °C (extrapolated)

物理化学的性質

融点
50 · 50-52 °C(lit.)
沸点
244 °C · 244 °C(lit.)
比重(密度)
0.92 g/cm3 · 0.92 g/cm3 (75℃)
蒸気圧
4.9 Pa · 4.9Pa at 25℃
屈折率
1.4969 · 1.4969
闪点
212 °F · 212 °F

化学的性質

化学的特性white to yellow-beige crystalline mass

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 3.4% (6 of 176) of reports.

Danger

H314 (92.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H318 (36.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H335 (52.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H411 (19.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 176 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 6 of 176 reports by companies.;There are 20 notifications provided by 170 of 176 reports by companies with hazard statement code(s).;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.

危険有害性情報

Regulatory Information · 4 件

Chemical: Phenol, 2-(1,1-dimethylethyl)-4-methyl-

Phenol, 2-(1,1-dimethylethyl)-4-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-(1,1-dimethylethyl)-4-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: 19-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/13640;Status: Active Update: 04-07-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/6813

2-t-Butyl-4-methylphenol: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

Caused fatty liver degeneration and changes to renal tubules in inhalation study of rats; Caused ataxia, respiratory depression, and liver injury in lethal-dose feeding studies of rats; [RTECS] Emergency treatment: irritants; A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; May be absorbed through skin; Effects in high-dose animal studies include acute pulmonary edema; [MSDSonline]

Hazard Classes and Categories · 2 件

Skin Corr. 1C (92.6%);Eye Dam. 1 (36.9%);STOT SE 3 (52.3%);Aquatic Chronic 2 (19.3%)

Skin corrosion/irritation - Category 2;Serious eye damage/eye irritation - Category 2A;Hazardous to the aquatic environment (Acute) - Category 2;Hazardous to the aquatic environment (Long-term) - Category 2

安全と保護具

Disposal Methods · 1 件

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 3200(SRC), determined from a structure estimation method(2), indicates that 2-t-butyl-4-methylphenol will have no mobility in soil(SRC). Volatilization of 2-t-butyl-4-methylphenol may be important from moist soil surfaces(SRC) given an estimated Henry's Law constant of 1.5X10-6 atm-cu m/mole(3,SRC). Insufficient data are available to determine the rate or importance of biodegradation of 2-t-butyl-4-methylphenol in soil(SRC).

AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 3200(SRC), determined from a structure estimation method(2), indicates that 2-t-butyl-4-methylphenol may adsorb to suspended solids and sediment(SRC) in the water. 2-t-Butyl-4-methylphenol may volatilize from water surfaces based on an estimated Henry's Law constant of 1.5X10-6 atm-cu m/mole(SRC), developed using a fragment constant estimation method(3). Estimated half-lives for a model river and model lake are 31 and 227 days, respectively(4,SRC). An estimated BCF value of 610(4,SRC), from an estimated log Kow(5,SRC), suggests that 2-t-butyl-4-methylphenol will bioconcentrate in aquatic organisms(SRC) according to a recommended classification scheme(6). Insufficient data are available to determine the rate or importance of biodegradation of 2-t-butyl-4-methylphenol in water(SRC).

ATMOSPHERIC FATE: According to a suggested classification scheme(1), an extrapolated vapor pressure of 0.025 mm Hg at 25 °C(2,SRC) indicates that 2-t-butyl-4-methylphenol will exist primarily in the vapor phase in the ambient atmosphere. Vapor-phase 2-t-butyl-4-methylphenol is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be about 7.7 hours(3,SRC). Particulate-phase 2-t-butyl-4-methylphenol may be physically removed from the air by wet and dry deposition(SRC). Reaction of phenols with nitrate radicals may also be an important process(4,SRC).

Adverse Effects · 1 件

Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.;Dermatotoxin - Skin burns.;Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

Soil Adsorption/Mobility · 1 件

Using a structure estimation method based on molecular connectivity indexes(1), the Koc for 2-t-butyl-4-methylphenol can be estimated to be about 3200(SRC). According to a recommended classification scheme(2), this estimated Koc value suggests that 2-t-butyl-4-methylphenol will be immobile in soil(SRC).

TSCA Test Submissions · 1 件

2-(Tert-butyl)-4-methylphenol (CAS # 2409-55-4) was evaluated for acute toxicity. The test was carried out for 96 hours with 5 Bluegills (Lepomis macrochirus) per concentration. Concentrations and mortality data at 96 hours are as follows: 50% (5/5); 25% (5/5); 15% (5/5); 10% (5/5); 5% (0/5); and control (0/5). The fish showed no signs of stress during the course of the test. Based on solubility an LC50 could not be defined.

Artificial Pollution Sources2-t-Butyl-4-methylphenol's production and use as an antioxidant(1) may result in its release to the environment through various waste streams(SRC).
Environmental Bioconcentration · 1 件

An estimated BCF value of 610 was calculated for 2-t-butyl-4-methylphenol(SRC), using an estimated log Kow of 3.97(1,SRC) and a recommended regression-derived equation(2). According to aclassification scheme(3), this BCF value suggests that bioconcentration of 2-t-butyl-4-methylphenol will be high in aquatic organisms(SRC).

法規制情報

Regulatory Information · 4 件

Chemical: Phenol, 2-(1,1-dimethylethyl)-4-methyl-

Phenol, 2-(1,1-dimethylethyl)-4-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-(1,1-dimethylethyl)-4-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: 19-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/13640;Status: Active Update: 04-07-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/6813

2-t-Butyl-4-methylphenol: Does not have an individual approval but may be used under an appropriate group standard

安全データ

F
8-9-23
wgk
2
tsca
TSCA listed
rtecs
GO7000000
ridadr
UN 2430 8/PG 3
hs_code
29071900

化学と産業

用途と製造

Uses · 2 件

Used to make rubber antioxidants, diazo derivatives, and other organic chemicals; [HSDB]

CHEM INT FOR ALDEHYDE CONDENSATES (RUBBER ANTIOXIDANTS; FOR 2,2'-METHYLENEBIS(4-METHYL-6-T-BUTYLPHENOL); WITH SULFUR DICHLORIDE FOR RUBBER ANTIOXIDANTS; FOR A BENZOTRIAZOLE UV LIGHT STABILIZER; FOR 6-(5-CHLOROBENZOTRIAZOLE) DERIV; FOR DIAZO DERIVATIVES

U.S. Imports(1979) 7.03X10+6 GRAMS (PRINCPL CUSTMS DISTS)
U.S. Production · 3 件

2022: 250,000 - <550,000 lb;2021: 550,000 - <1,000,000 lb;2020: 1,000,000 - <5,000,000 lb

(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS

(1981) PROBABLY GREATER THAN 4.54X10+6 GRAMS

Methods of Manufacturingm/p-Cresol with isobutylene (Friedel-Crafts alkylation; co-produced with 6-t-butyl-m-cresol).
Use ClassificationFragrance Ingredients
General Manufacturing Information · 2 件

Phenol, 2-(1,1-dimethylethyl)-4-methyl-: ACTIVE

Phenol, (1,1-dimethylethyl)-4-methyl-: ACTIVE

応用分野

用途ゴム酸化防止剤の中間体

用途有機合成原料。

サプライヤー1 社

DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]

関連反応

39 件

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