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2-tert-Butyl-4-methylphenol structure

2-tert-Butyl-4-methylphenol
2-tert-Butyl-4-methylphenol, with the chemical formula C11H16O and CAS registry number 2409-55-4, is a compound known for its antioxidant properties. This colorless crystalline solid, also referred to as BHT or butylated hydroxytoluene, is widely used as a food preservative and in various industrial applications. BHT is commonly added to oils, fats, and fatty foods to prevent oxidation and extend their shelf life. It works by inhibiting the formation of free radicals, which can cause spoilage and degradation of the products. BHT is also used in cosmetics, pharmaceuticals, and rubber products for its antioxidant and stabilizing effects. However, it is important to note that BHT has been the subject of some controversy due to potential health concerns, and its usage is regulated in certain countries. Overall, 2-tert-Butyl-4-methylphenol is a versatile compound with significant applications in the preservation and stabilization of various products.
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1. Names and Identifiers
1.1 Name
2-tert-Butyl-4-methylphenol
1.2 Synonyms
2-(tert-Butyl)-4-methylphenol; 2-butyl-4-methylphenol; 2-di-tert-butyl-4-methylphenol; 2-t-Butyl-4-methylphenol; 2-T-BUTYL-P-CRESOL; 2-Terc.butyl-p-kresol; 2-tercbutyl-p-kresol(czech); 2-tert-butyl-4-methyl-1-hydroxybenzene; 2-tert-butyl-p-creso; 2-tert-butyl-p-cresol; 4-Methyl-2-(2-methyl-2-propanyl)phenol; 4-Methyl-2,6-tert-butylphenol; 6-tert-Butyl-4-methylphenol; 6-tert-Butyl-p-cresol; EINECS 219-314-6; Lowinox MBPC; MBPC; MFCD00002381; MONOBUTYL-P-CRESOL; MTBP; o-tert-Butyl-p-cresol; p-Butylcresol; Phenol, (1,1-dimethylethyl)-4-methyl-; Phenol, 2- (1,1-dimethylethyl)-4-methyl-; Phenol, 2-(1,1-dimethylethyl)-4-methyl-; RALOX 240;
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1.3 CAS No.
2409-55-4
1.4 CID
17004
1.5 EINECS
219-314-6
1.6 Molecular Formula
C11H16O
1.7 Inchi
InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3
1.8 InChkey
IKEHOXWJQXIQAG-UHFFFAOYSA-N
1.9 Canonical Smiles
CC1=CC(=C(C=C1)O)C(C)(C)C
1.10 Isomers Smiles
CC1=CC(=C(C=C1)O)C(C)(C)C
2. Properties
2.1 Solubility
methanol: 0.1?g/mL, clear
2.2 AnalyticLaboratory Methods
A SIMPLIFIED QUANTITATIVE METHOD IS DESCRIBED FOR COLLECTION OF AIR POLLUTANTS ON A POROUS POLYMER (TENAX GC;) TRAP, FOR HEAT DESORPTION ONTO A COLUMN, & FOR ANALYSIS BY GAS CHROMATOGRAPHY. THE METHOD WAS APPLIED TO A NUMBER OF VOLATILE INDUSTRIAL SUBSTANCES FROM STACKS & AMBIENT AIR INCLUDING 2-T-BUTYL-4-METHYLPHENOL;.
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2.3 Appearance
Liquid
2.4 Storage
Ambient temperatures.
2.5 Chemical Properties
white to yellow-beige crystalline mass
2.6 Color/Form
White to yellow-beige
2.7 PH
4-5 (H2O, 20℃)(saturated solution)
2.8 pKa
11?+-.0.18(Predicted)
2.9 Water Solubility
insoluble
2.10 Spectral Properties
IR: 2:583F (Aldrich Library of Infrared Spectra, Aldrich Chemical Co, Milwaukee, WI)
NMR: 4:123C (Aldrich Library of Mass Spectra, Aldrich Chemical Co, Milwaukee, WI)
MASS: 4243 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
Index of Refraction = 1.4969 at 75 deg C
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2.11 Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
2.12 StorageTemp
Keep in dark place,Inert atmosphere,Room temperature
3. Use and Manufacturing
3.1 Description

2-tert-Butyl-4-methylphenol, also known as Cas 2409-55-4, 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-4-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 regarding 2-tert-Butyl-4-methylphenol suggests that it may cause irritation to the skin and eyes. Ingestion of this chemical may result in illness. It is important to avoid exposure to high temperatures, as it may emit toxic fumes. The primary hazard associated with 2-tert-Butyl-4-methylphenol is its potential impact on the environment. Therefore, precautions should be taken to prevent its spread into the environment, as it can contaminate groundwater and nearby streams.

Applicable Fields

Antioxidant: 2-tert-Butyl-4-methylphenol is commonly used as an antioxidant in various industries. Its purpose in this field is to prevent or slow down the oxidation of materials, thereby extending their shelf life. The mechanism of action of 2-tert-Butyl-4-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 utilized 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-4-methylphenol as a preservative involves its ability to disrupt the cellular processes of microorganisms, leading to their death or inhibition of growth.

Storage

Conditions: Store in a cool and dry place.

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3.2 GHS Classification
Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 126 companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 3 of 126 companies. For more detailed information, please visit ECHA C&L website

Of the 19 notification(s) provided by 123 of 126 companies with hazard statement code(s):

H314 (94.31%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (34.15%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H335 (55.28%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H411 (22.76%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

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.

Precautionary Statement Codes
P260, P261, P264, P271, P273, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P363, P391, P403+P233, P405, and P501
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3.3 Methods of Manufacturing
m/p-Cresol with isobutylene (Friedel-Crafts alkylation; co-produced with 6-t-butyl-m-cresol).
3.4 Usage
Chemical intermediate 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.
4. Safety and Handling
4.1 DisposalMethods
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.
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4.2 Safety Profile
A poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion and skin contact. Questionable carcinogen with experimental neoplastigenic data. A severe skin and eye irritant. Mutation data reported. Flammable liquid when exposed to heat, flame, or oxidizers. To fight fire, use alcohol foam, foam, water spray, fog, dry chemical. When heated to decomposition it emits acrid and irritating fumes. 2-tert-Butyl-4-methylphenol Preparation Products And Raw materials Raw materials
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4.3 Report

Reported in EPA TSCA Inventory.

4.4 Safety

A poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion and skin contact. Questionable carcinogen with experimental neoplastigenic data. A severe skin and eye irritant. Mutation data reported. Flammable liquid when exposed to heat, flame, or oxidizers. To fight fire, use alcohol foam, foam, water spray, fog, dry chemical. When heated to decomposition it emits acrid and irritating fumes.
Hazard Codes: CorrosiveC,DangerousN
Risk Statements:34-37-51/53
R34:  Causes burns  ;
R37:Irritating to the respiratory system ;
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment ;
Safety Statements:26-36/37/39-45-61-29
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice ;
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection ;
S45:In case of accident or if you feel unwell, seek medical advice immediately(show label where possible) ;
S61:Avoid release to the environment. Refer to special instructions safety data sheet ;
S29:Do not empty into drains ;
RIDADR:UN 2430 8/PG 3
WGK Germany:2
RTECS:GO7000000
F:8-9-23
HazardClass:8
PackingGroup of 2-tert-Butyl-4-methylphenol (CAS NO.2409-55-4): III

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4.5 Specification

 2-tert-Butyl-4-methylphenol (CAS NO.2409-55-4), its Synonyms are 2-t-Butyl-4-methylphenol ; 1-Hydroxy-2-tert-butyl-4-methylbenzene ; 2-(1,1-Dimethylethyl)-4-methylphenol ; 2-t-Butyl-p-cresol ; 2-terc.Butyl-p-kresol ; Phenol, 2-(1,1-dimethylethyl)-4-methyl- ; p-Cresol, 2-tert-butyl- . It is white to yellow-beige crystalline mass.

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4.6 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo oral 940mg/kg (940mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

BEHAVIORAL: TREMOR

BEHAVIORAL: COMA		 National Technical Information Service. Vol. OTS0571339,
guinea pig LD50 oral 1180mg/kg (1180mg/kg) BEHAVIORAL: SLEEP

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 12, Pg. 124, 1971.
mouse LD50 intraperitoneal 144mg/kg (144mg/kg)   Journal of Medicinal Chemistry. Vol. 18, Pg. 868, 1975.
mouse LD50 intravenous 10mg/kg (10mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03020,
mouse LD50 oral 700mg/kg (700mg/kg) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM SMALL INTESTINE		 Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 38, Pg. 366, 1949.
rabbit LDLo oral 2100mg/kg (2100mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

BEHAVIORAL: TREMOR

BEHAVIORAL: COMA		 National Technical Information Service. Vol. OTS0571339,
rabbit LDLo skin 2200mg/kg (2200mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 38, Pg. 366, 1949.
rat LD50 oral 2500mg/kg (2500mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA		 Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 12, Pg. 124, 1971.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1C

Serious eye damage, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

H411 Toxic to aquatic life with long lasting effects
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.

P273 Avoid release to the environment.

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.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum
13C NMR : in CDCl3  
1H NMR : 90 MHz in CDCl3  
IR : liquid film  
Mass  
Mass spectrum (electron ionization)  
7. Synthesis Route
2409-55-4Total: 29 Synthesis Route
 
128-37-0
128-37-0 632 Suppliers
 
2409-55-4
2409-55-4 92 Suppliers
 
119-47-1
119-47-1 207 Suppliers
 
2409-55-4
2409-55-4 92 Suppliers
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8. Precursor and Product
precursor:
75-91-2
75-91-2
98-54-4
98-54-4
106-44-5
106-44-5
15359-98-5
15359-98-5
75-65-0
75-65-0
96-76-4
96-76-4
119-47-1
119-47-1
128-37-0
128-37-0
product:
6766-56-9
6766-56-9
1075-38-3
1075-38-3
90-66-4
90-66-4
1516-93-4
1516-93-4
67634-11-1
67634-11-1
1010-99-7
1010-99-7
2253-69-2
2253-69-2
6390-59-6
6390-59-6
3896-11-5
3896-11-5
1620-68-4
1620-68-4
9. Computed Properties
10.Other Information
BRN
1817645
Chemical Properties
white to yellow-beige crystalline mass
Safety Profile
A poison by intraperitoneal and intravenous routes. Moderately toxic by ingestion and skin contact. Questionable carcinogen with experimental neoplastigenic data. A severe skin and eye irritant. Mutation data reported. Flammable liquid when exposed to heat, flame, or oxidizers. To fight fire, use alcohol foam, foam, water spray, fog, dry chemical. When heated to decomposition it emits acrid and irritating fumes.
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Storage Conditions
m/p-Cresol with isobutylene (Friedel-Crafts alkylation; co-produced with 6-t-butyl-m-cresol).
Disposal Methods
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.
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Pollution Sources
2-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 Fate
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).
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Abiotic Degradation
The 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).
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Bioconcentration
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).
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Mobility
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).
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Volatilization
The 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).
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Mesh Entry Terms
2-TBMP
Production
(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS|(1981) PROBABLY GREATER THAN 4.54X10+6 GRAMS
Manufacturing Info
All other basic organic chemical manufacturing|Phenol, 2-(1,1-dimethylethyl)-4-methyl-: ACTIVE|Phenol, (1,1-dimethylethyl)-4-methyl-: ACTIVE
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12. Related Questions
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13. Realated Product Infomation
 
1. Names and Identifiers
2. Properties
3. Use and Manufacturing
4. Safety and Handling
5. Msds
6. NMR Spectrum
7. Synthesis Route
8. Precursor and Product
9. Computational chemical data
10. Other Information
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13. Realated Product Infomation
 
 
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