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HCID 17004생성일: 2026년 10월 27일

2-tert-Butyl-4-methylphenol

TBN · MTBP · 4M · MBPC · RALOX 240 · Lowinox MBPC · p-Butylcresol · 2-T-BUTYL-P-CRESOL

https://huagongshe.com/ko/chemical/17004

2-tert-Butyl-4-methylphenol 분자 구조식

식별자 및 물리적 특성

CAS No.2409-55-4
분자식C11H16O
평균 분자량164.24 g/mol
단동위원소 질량164.12011513 g/mol
SMILESCc1ccc(O)c(C(C)(C)C)c1
InChIKeyIKEHOXWJQXIQAG-UHFFFAOYSA-N
PubChem CID17004
ChEMBLCHEMBL281976
EC No.219-314-6
DTXSIDDTXSID2020212

화학 및 물리적 성질

XLogP3.6
극성 표면적20.2
수소 결합 공여자 수1
수소 결합 수용자 수1
회전 가능 결합 수1
무거운 원자 수12
형식 전하0
복잡도146
밀도0.9247 g/cc @ 75 °C0.92 g/cm3 (75℃)
용해도Insoluble in water, soluble in oxygenated solvents.메탄올: 0.1 g/mL, 투명
인화점105 °C212 °F
끓는 점237 °C244 °C(lit.)
녹는점55 °C50-52 °C(lit.)
증기압0.02 [mmHg]0.025 mm Hg at 25 °C (extrapolated)4.9Pa at 25℃
굴절률Index of Refraction = 1.4969 at 75 °C
Physical DescriptionSolid[IUCLID] Orange or light brown crystalline solid[MSDSonline]
Kovats Retention Index13451352.21353.1135513871359.21327.62235
Collision Cross Section140.2 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID2020212]
저장 조건Keep in dark place,Inert atmosphere,Room temperature
물리적 상태결정질 덩어리
pKa(산도 계수)11+-.0.18(Predicted)
색상흰색에서 노란색-베이지색
pH4-5 (H2O, 20℃)(saturated solution)
냄새100.00%에서. 크레졸 약용가죽
향취 유형가죽 같은
용해도불용성
BRN1817645
헨리 상수6.6×100 mol/(m3Pa) at 25℃, HSDB (2015)
화장품 원료 기능향수
InChI1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3
InChIKeyIKEHOXWJQXIQAG-UHFFFAOYSA-N
SMILESCc1ccc(O)c(c1)C(C)(C)C
LogP(분배 계수)3.97
NISTPhenol, 2-(1,1-dimethylethyl)-4-methyl-(2409-55-4)
EPA2-tert-Butyl-p-cresol (2409-55-4)

화학적 성질

white to yellow-beige crystalline mass

안전 및 규제

GHS 분류This chemical does not meet GHS hazard criteria for 3.4% (6 of 176) of reports.DangerH314 (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 exposureRespiratory 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.
규제 정보Chemical: 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/13640Status: Active Update: 04-07-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/68132-t-Butyl-4-methylphenol: Does not have an individual approval but may be used under an appropriate group standard
유해성 요약Caused fatty liver degeneration and changes to renal tubules in inhalation study of ratsCaused 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 CategoriesSkin Corr. 1C (92.6%)Eye Dam. 1 (36.9%)STOT SE 3 (52.3%)Aquatic Chronic 2 (19.3%)Skin corrosion/irritation - Category 2Serious eye damage/eye irritation - Category 2AHazardous to the aquatic environment (Acute) - Category 2Hazardous to the aquatic environment (Long-term) - Category 2
처리 방법SRP: 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.
환경 거동TERRESTRIAL 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).
유해 작용Occupational 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/MobilityUsing 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 Submissions2-(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 BioconcentrationAn 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).
Volatilization from Water/SoilThe Henry's Law constant for 2-t-butyl-4-methylphenol is estimated as 1.5X10-6 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 2-t-butyl-4-methylphenol will volatilize from water surfaces(2,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 31 days(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 227 days(2,SRC). 2-t-Butyl-4-methylphenol's Henry's Law constant(1,SRC) indicates that volatilization from moist soil may occur(SRC).
Non-Human Toxicity ExcerptsIN MICE, A SINGLE IP DOSE OF 2-T-BUTYL-4-METHYLPHENOL CAUSED INCREASED WET & DRY LUNG WT. COMPARISON OF TESTED ALKYLPHENOL CMPD SHOWED THAT THE STRUCTURAL FEATURE ESSENTIAL FOR TOXIC ACTIVITY WAS A PHENOLIC RING HAVING A METHYL GROUP AT THE 4-POSITION & ORTHO-ALKYL GROUP(S) WHICH CAN RESULT IN A MODERATE HINDERING EFFECT ON THE HYDROXYL GROUP. THESE STRUCTURAL REQUIREMENTS SUPPORT THE HYPOTHESIS THAT QUINONE METHIDES OR CLOSELY RELATED METABOLITES WHICH ARE FORMED BY MICROSOMAL OXIDATION OF THE TOXIC PHENOLS PLAY A ROLE IN PRODUCING LUNG DAMAGE.FEMALE ALBINO RATS, CFE STRAIN, WT 76-154 G, GIVEN 7 DAILY DOSES OF 150 MG/KG/DAY BY GASTRIC INTUBATION, SHOWED SIGNIFICANT INCREASES IN HEXOBARBITONE OXIDASE (1.70 UMOLE/HR/G LIVER) & AMINOPYRINE DEMETHYLASE ACTIVITY (0.133 UMOLE/HR/G LIVER), & A 5.4% INCREASE IN LIVER WT. THERE WAS NO CHANGE IN LIVER WT 24 HR AFTER SINGLE DOSE OF 1.5 MMOLE/KG. NO CORRELATION WAS OBSERVED BETWEEN ENZYME INDUCTION & PROTEIN-BINDING CAPACITY OR SOLUBILITY IN LIPID MICELLES, & ONLY MODERATE CORRELATION TO PI VALUES (LOG PARTITION COEFFICIENT MINUS LOG PARTITION COEFFICIENT OF PHENOL) WAS FOUND. THERE WAS NO SIGNIFICANT EFFECT ON UDPG DEHYDROGENASE INDUCTION.
Environmental Abiotic DegradationThe rate constant for the vapor-phase reaction of 2-t-butyl-4-methylphenol with photochemically produced hydroxyl radicals has been estimated as 5X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 7.7 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC). Reaction of phenols with nitrate radicals may also be an important process(2,SRC).
Environmental Water ConcentrationsDRINKING WATER: 2-t-Butyl-4-methylphenol has been qualitatively identified in drinking water(1).SURFACE WATER: 2-t-Butyl-4-methylphenol has been identified as a main component in Rhine River water and in shore filtered (activated carbon) Rhine water solvent extract(1).
Environmental Fate/Exposure Summary2-t-Butyl-4-methylphenol's production and use as an antioxidant may result in its release to the environment through various waste streams. 2-t-Butyl-4-methylphenol has been identified in drinking water and in the Rhine River. If released to soil, 2-t-butyl-4-methylphenol will have no mobility. Volatilization of 2-t-butyl-4-methylphenol may be important from moist soil surfaces. If released to water, 2-t-butyl-4-methylphenol may adsorb to suspended solids and sediment. 2-t-Butyl-4-methylphenol may volatilize from water surfaces with estimated half-lives for a model river and model lake of 31 and 227 days, respectively. An estimated BCF value of 610 suggests that bioconcentration of 2-t-butyl-4-methylphenol will be high in aquatic organisms. Insufficient data are available to determine the rate or importance of biodegradation of 2-t-butyl-4-methylphenol in soil or water. If released to the atmosphere, 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 radicalsthe half-life for this reaction in air is estimated to be about 7.7 hours. Reaction with nitrate radicals may also be important. Particulate-phase 2-t-butyl-4-methylphenol may be physically removed from the air by wet and dry deposition. The general population may be exposed to 2-t-butyl-4-methylphenol through contaminated drinking water and handling and use of numerous products formulated with the antioxidant. (SRC)
수질 위해 등급(WGK)2
TSCA 등재 상태TSCA listed
RTECS 번호GO7000000
운송 번호(UN)UN 2430 8/PG 3
관세 코드29071900
위험 문구(R)34-37-51/53
위험 표시C,N
안전 문구(S)26-36/37/39-45-61-29-20
포장분류III
위험 등급8Aquatic Chronic 2Skin Corr. 1B
기존화학 물질KE-11396
F 고인화성물질8-9-23
저장 분류8A - Combustible corrosive hazardous materials
유해 물질 데이터2409-55-4(Hazardous Substances Data)