ChemicalBook CAS DataBase List 80-46-6

80-46-6

Name	4-tert-Amylphenol
CAS	80-46-6
EINECS(EC#)	201-280-9
Molecular Formula	C11H16O
MDL Number	MFCD00002369
Molecular Weight	164.24
MOL File	80-46-6.mol

Synonyms

1-hydroxy-4(2-methyl-2-butyl)benzene 4-(1,1-DIMETHYLPROPYL)PHENOL 4-(2-METHYLBUT-2-YL)PHENOL 4-TERT-AMYLPHENOL 4-TERT-PENTYLPHENOL LABOTEST-BB LT00033816 P-(1,1-DIMETHYLPROPYL)PHENOL PARA-TERT-AMYLPHENOL P-T-AMYLPHENOL PTAP P-TERT-AMYLPHENOL P-TERT-PENTYLPHENOL P-T-PENTYLPHENOL (dimethyl-1,1propyl)-4phenol 1-Hydroxy-4-(1,1-dimethylpropyl)benzene 2-Methyl-2-p-hydroxyphenylbutane 4-(1,1-Dimethylpropyl)-1-phenol 4-(1,1-dimethylpropyl)-pheno 4-(2-Methyl-2-butyl)-phenol 4-t-Amylphenol

Chemical Properties

Appearance	solid
Melting point	88-89 °C (lit.)
Boiling point	255 °C (lit.)
density	0,96 g/cm³
vapor pressure	5Pa at 20℃
refractive index	1.5061 (estimate)
Fp	111 °C
storage temp.	Sealed in dry,2-8°C
solubility	H2O: insoluble
form	Briquettes or Flakes To Coarse Powder
pka	10.24±0.26(Predicted)
color	White to pale yellow
Stability:	Stable. Incompatible with acid chlorides, acid anhydrides, strong oxidizing agents.
Water Solubility	37 mg/L (20 ºC)
Merck	14,7142
Henry's Law Constant	4.9×10⁰ mol/(m³Pa) at 25℃, HSDB (2015)
InChI	1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
InChIKey	NRZWYNLTFLDQQX-UHFFFAOYSA-N
SMILES	CCC(C)(C)c1ccc(O)cc1
LogP	3.6 at 22℃
CAS DataBase Reference	80-46-6(CAS DataBase Reference)
NIST Chemistry Reference	Phenol, 4-(1,1-dimethylpropyl)-(80-46-6)
EPA Substance Registry System	80-46-6(EPA Substance)

Safety Data

Symbol(GHS)	GHS05,GHS07,GHS09
Signal word	Danger
Hazard statements	H302+H312-H314-H317-H410
Precautionary statements	P260-P273-P280-P301+P312-P303+P361+P353-P305+P351+P338
Hazard Codes	C,N
Risk Statements	R21/22:Harmful in contact with skin and if swallowed . R34:Causes burns. R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment . less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S27:Take off immediately all contaminated clothing . 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 . less more
RIDADR	UN 2430 8/PG 2
WGK Germany	2
RTECS	SM6825000
TSCA	Yes
REACH Registrations	Active
HazardClass	8
PackingGroup	III
HS Code	29071990
Storage Class	8B - Non-combustible corrosive hazardous materials
Hazard Classifications	Acute Tox. 4 Dermal Acute Tox. 4 Oral Aquatic Chronic 1 Eye Dam. 1 Skin Corr. 1B Skin Sens. 1
Hazardous Substances Data	80-46-6(Hazardous Substances Data)
Toxicity	LD50 orally in rats: 3.08 g/kg (Smyth) less more

Raw materials And Preparation Products

Hazard Information

General Description

Colorless needles or beige solid.

Reactivity Profile

Phenols, such as P-TERT-PENTYLPHENOL(80-46-6), 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. Nitrated phenols often explode when heated. Many of them form metal salts that tend toward detonation by rather mild shock. This material can react with oxidizing materials.

Air & Water Reactions

Insoluble in water.

Health Hazard

ACUTE/CHRONIC HAZARDS: This chemical is toxic by ingestion and can be absorbed through the skin. Hazardous fumes are evolved when this material is heated to decomposition.

Fire Hazard

This compound is combustible.

Chemical Properties

solid

Uses

Demulsifiers, Biocides, Fragrances

Uses

In the manufacture of oil-soluble resins; has been recommended as a germicide and fumigant; intermediate for organic mercury germicides, for pesticides, for chemicals used in rubber and petroleum industries.

Definition

ChEBI: P-tert-Amylphenol is an alkylbenzene.

Flammability and Explosibility

Flammable

Safety Profile

Moderately toxic by ingestion andskin contact. A skin and severe eye irritant. Combustible.When heated to decomposition it emits toxic fumes. Tofight fire, use dry chemical, water mist, CO2. Incompatiblewith oxidizing materials.

Purification Methods

Purify via its benzoate, as for phenol. After evaporating the solvent from its solution in ether, the material is recrystallised (from the melt) to a constant melting point. The benzoyl derivative has m 60o (from EtOH). [Berliner et al. J Am Chem Soc 76 507 1954, Huston et al. J Am Chem Soc 67 899 1945, Beilstein 6 H 548, 6 I 269, 6 II 506, 6 III 1965, 6 IV 3383.]

Material Safety Data Sheet(MSDS)

Spectrum Detail

Well-known Reagent Company Product Information

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