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98-54-4

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Identification

Name
4-tert-Butylphenol
CAS
98-54-4
Synonyms
4-(1,1-DIMETHYL-1-ETHYL)PHENOL
4-(1,1-DIMETHYLETHYL)PHENOL
4-(A A-DIMETHYLETHYL)PHENOL
4-TERT-BUTYLPHENOL
4-TERTIARY BUTYL PHENOL
BUTYLPHEN
FEMA 3918
PARA-TERT-BUTYLPHENOL
PTBP
P-T-BUTYLPHENOL
P-TERT-BUTYLPHENOL
1-Hydroxy-4-tert-butylbenzene
2-(p-Hydroxyphenyl)-2-methylprpane
4-(1,1-dimethylethyl)-pheno
4-Hydroxy-1-tert-butylbenzene
4-t-Butylphenol
Lowinox 070
Lowinox PTBT
p-(tert-butyl)-pheno
Phenol, 4-(1,1-dimethylethyl)-
EINECS(EC#)
202-679-0
Molecular Formula
C10H14O
MDL Number
MFCD00002367
Molecular Weight
150.22
MOL File
98-54-4.mol

Chemical Properties

Appearance
The butylphenols include several isomers. Solid butylphenols (28805-86-9) generally have properties similar to the above:
Appearance
white crystalline powder
Melting point 
96-101 °C(lit.)

mp 
96-101 °C(lit.)

Boiling point 
236-238 °C(lit.)

bp 
236-238 °C(lit.)

density 
0.908 g/mL at 25 °C(lit.)

vapor pressure 
1 mm Hg ( 70 °C)

refractive index 
1.4787
FEMA 
3918
Fp 
113 °C
storage temp. 
room temp
solubility 
ethanol: soluble50mg/mL, clear, colorless
form 
Flakes or Pastilles
pka
10.23(at 25℃)
Specific Gravity
0.908
color 
White to light beige
Stability:
Stable. Incompatible with copper, steel, bases, acid chlorides, acid anhydrides, oxidizing agents.
PH
7 (10g/l, H2O, 20℃)
explosive limit
0.8-5.3%(V)
Water Solubility 
8.7 g/L (20 ºC)
Merck 
14,1585
JECFA Number
733
BRN 
1817334
Contact allergens
Para-tert-butylphenol is used with formaldehyde to produce the polycondensate p-tert-butylphenol-formaldehyde resins (PTBPFR). Major occupational sources are neoprene glues and adhesives in industry, in the shoemaking and leather industries or in car production. It is also used as a box preservative in box and furniture manufacture and in the production of casting molds, car brake linings, insulated electrical cables, adhesives, printing inks, and paper laminates. Para-tertbutylphenol seems to be the sensitizer
InChIKey
QHPQWRBYOIRBIT-UHFFFAOYSA-N
Uses
Plasticizer for cellulose acetate; intermediate for antioxidants, special starches, oil-soluble phe- nolic resins; pour-point depressors and emulsion breakers for petroleum oils and some plastics; syn- thetic lubricants; insecticides; industrial odorants; motor-oil additives.
CAS DataBase Reference
98-54-4(CAS DataBase Reference)
NIST Chemistry Reference
Phenol, p-tert-butyl-(98-54-4)
EPA Substance Registry System
p-tert-Butylphenol (98-54-4)

Hazard Information

Chemical Properties
white crystalline powder
Definition
ChEBI: A member of the class of phenols that is phenol substituted with a tert-butyl group at position 4..
General Description
Crystals or practically white flakes. Has a disinfectant-like odor. May float or sink in water. Insoluble in water.
Reactivity Profile
Phenols, such as 4-TERT-BUTYL PHENOL(98-54-4), do not behave as organic alcohols, as one might guess from the presence of a hydroxyl (-OH) group in their structure. Instead, they react as weak organic acids. Phenols and cresols are much weaker as acids than common carboxylic acids (phenol has Ka = 1.3 x 10^[-10]). These materials are incompatible with strong reducing substances such as hydrides, nitrides, alkali metals, and sulfides. Flammable gas (H2) is often generated, and the heat of the reaction may ignite the gas. Heat is also generated by the acid-base reaction between phenols and bases. Such heating may initiate polymerization of the organic compound. Phenols are sulfonated very readily (for example, by concentrated sulfuric acid at room temperature). The reactions generate heat. Phenols are also nitrated very rapidly, even by dilute nitric acid.
Air & Water Reactions
Insoluble in water.
Hazard
Irritant to eyes and skin.
Potential Exposure
Butylphenols may be used as intermediates in manufacturing varnish and lacquer resins; as a germicidal agent in detergent disinfectants; as a pour point depressant, in motor-oil additives; de-emulsifier for oil; soap-antioxidant, plasticizer, fumigant, and insecticide
Fire Hazard
Combustible.
First aid
If this chemical gets into the eyes, remove any contact lenses at once and irrigate immediately for at least 15 minutes, occasionally lifting upper and lower lids. Seek medical attention immediately. If this chemical contacts the skin, remove contaminated clothing and wash immediately with soap and water. Seek medical attention immediately. If this chemical has been inhaled, remove from exposure, begin rescue breathing (using universal precautions, including resuscitation mask) if breathing has stopped and CPR if heart action has stopped. Transfer promptly to a medical facility. When this chemical has been swallowed, get medical attention. Give large quantities of water and induce vomiting. Do not make an unconscious person vomit
Shipping
UN2430 Alkylphenols, solid, n.o.s. (including C2-C12 homologues), Hazard class: 8; Labels: 8— Corrosive material
Incompatibilities
Vapors may form explosive mixture with air. These phenol/cresol materials can react with oxidizers; reaction may be violent. Incompatible with strong reducing substances such as hydrides, nitrides, alkali metals, and sulfides. Flammable gas (H2) is often generated, and the heat of the reaction may cause the gas to ignite and explode. Heat is also generated by the acid-base reaction with bases; such heating may initiate polymerization of the organic compound. React with boranes, alkalies, aliphatic amines, amides, nitric acid, sulfuric acid. Phenols are sulfonated very readily (for example, by concentrated sulfuric acid at room temperature). These reactions generate heat. Phenols are also nitrated very rapidly, even by dilute nitric acid and can explode when heated. Many phenols form metal salts that may be detonated by mild shock
Description
Para-tertiary-butylphenol formaldehyde resin (PTBPF- R) is a polycondensate of para-tertiary-butylphenol and formaldehyde. Major occupational sources are neoprene glues and adhesives in industry, in the shoemaking and leather industry or in car production. It is also used as a box preservative in box and furniture manufacture, and in the production of casting moulds, car-brake linings, insulated electrical cables, adhesives, printing inks and paper laminates. Para-tertiary-butyl-phenol is the sensitizer.
Occurrence
Reported found in origanum (Coridothymus cap. (L.) Richb.)
Preparation
Prepared by heating phenol with isobutanol in the presence of zinc chloride; also from phenol, tert- butyl chloride and excess alkali in alcohol
Application
4-tert-Butylphenol may be employed as carbon and energy supplement in the culture medium of Sphingobium fuliginis strains.
4-tert-Butylphenol is suitable reagent used in kinetic study of hydroxylation of 4-tert-butylphenol by mushroom tyrosinase. It may be used in the synthesis of calix[7]arene.
Synthesis Reference(s)
The Journal of Organic Chemistry, 22, p. 988, 1957 DOI: 10.1021/jo01359a609
Purification Methods
Crystallise the phenol to constant melting point from pet ether (b 60-80o). It sublimes in vacuo. Also purify it via the benzoate, as for phenol. The salicylate ester [87-18-30] has m 63-64o (from aqueous EtOH, or EtOH). [Beilstein 6 IV 3296.]

Safety Data

Hazard Codes 
Xi,N
Risk Statements 
R37/38:Irritating to respiratory system and skin .
R41:Risk of serious damage to eyes.
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
Safety Statements 
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S39:Wear eye/face protection .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
RIDADR 
UN 3077 9/PG 3

WGK Germany 
2

RTECS 
SJ8925000

TSCA 
Yes
HazardClass 
8
PackingGroup 
III
HS Code 
29071900
Safety Profile
Poison by intraperitoneal route. Moderately toxic by skin contact and ingestion. A skin and severe eye irritant. Questionable carcinogen with experimental neoplastigenic data. Combustible when exposed to heat or flame; can react with oxidizing materials. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits acrid and irritating fumes. See also PHENOL and other butyl phenols.
Hazardous Substances Data
98-54-4(Hazardous Substances Data)
Toxicity
LD50 orally in rats: 3.25 ml/kg (Smyth)

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