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Home > Encyclopedia > 2-tert-Butyl-4-methylphenol

2-tert-Butyl-4-methylphenol

2-tert-Butyl-4-methylphenol structure

2-tert-Butyl-4-methylphenol 

structure
  • CAS No:

    2409-55-4

  • Formula:

    C11H16O

  • Chemical Name:

    2-tert-Butyl-4-methylphenol

  • Synonyms:

    Phenol,2-(1,1-dimethylethyl)-4-methyl-;p-Cresol,2-tert-butyl-;2-(1,1-Dimethylethyl)-4-methylphenol;4-Methyl-2-tert-butylphenol;2-tert-Butyl-4-methylphenol;2-tert-Butyl-p-cresol;o-tert-Butyl-p-cresol;4-Methyl-2-(1,1-dimethylethyl)phenol;4-Methyl-6-tert-butylphenol;2-tert-Butyl-4-cresol;NSC 60301

  • Categories:

    Cosmetic Ingredient  >  Perfuming

Description

white to yellow-beige crystalline mass


Liquid

2-tert-Butyl-4-methylphenol Basic Attributes

164.244

164.24

247-108-6

Y9VVU7G7J4

60301

DTXSID2020212

2907199090

Characteristics

20.23000

3.6

Liquid

0.9247 g/cm3 @ Temp: 75 °C

55 °C

237 °C

100.0±0.0 °C

1.513

insoluble

Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.

0.025 mm Hg at 25 deg C (extrapolated)

Safety Information

III

8

UN 2430 8/PG 3

2

R34;R51/53

S26-S36/37/39-S45-S61-S29

GO7000000

C:Corrosive;N:Dangerousfortheenvironment;

Stable at room temperature in closed containers under normal storage and handling conditions.

P260-P280-P303 + P361 + P353-P304 + P340 + P310-P305 + P351 + P338

H314-H411

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.

|Danger|H314 (95.83%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|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|Aggregated GHS information provided by 174 companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|Warning|H315: Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362

Toxicity

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).

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).

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).

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).

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).

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).

DRINKING 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).

Drug Information

2-TBMP

2-tert-Butyl-4-methylphenol Use and Manufacturing

Methods of Manufacturing

m/p-Cresol with isobutylene (Friedel-Crafts alkylation; co-produced with 6-t-butyl-m-cresol).

Uses

Intermediates

Production

(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS|(1981) PROBABLY GREATER THAN 4.54X10+6 GRAMS

All other basic organic chemical manufacturing|Phenol, 2-(1,1-dimethylethyl)-4-methyl-: ACTIVE|Phenol, (1,1-dimethylethyl)-4-methyl-: ACTIVE

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.

Computed Properties

Molecular Weight:164.24
XLogP3:3.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:164.120115130
Monoisotopic Mass:164.120115130
Topological Polar Surface Area:20.2
Heavy Atom Count:12
Complexity:146
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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