CAS No.25013-16-5,Butylated hydroxyanisole Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	25013-16-5
Name:	Butylated hydroxyanisole

Formula:	C₁₁H₁₆O₂
Molecular Weight:	180.24
Synonyms:	Phenol,tert-butyl-4-methoxy- (7CI,8CI);2(3)-tert-Butyl-4-hydroxyanisole;Antioxyne B;BHA;BHA (antioxidant);BOA(antioxidant);Butylhydroxyanisole;E 320;Embanox;Grindox BHA;Protex;Sustane 1F;Tenox BHA;tert-Butyl-4-hydroxyanisole;tert-Butyl-4-methoxyphenol;tert-Butyl-p-hydroxyanisole;tert-Butylhydroxyanisole;
EINECS:	246-563-8
Density:	1.014g/cm³
Melting Point:	58-60 °C(lit.)
Boiling Point:	264-270°C
Flash Point:	>230 °F
Solubility:	<0.1 g/100 mL at 18.5℃
Hazard Symbols:	R22:; R36/37/38:; R40:;
Risk Codes:	Xn:Harmful; "> Xn:Harmful;
Safety:	36/37-36/37/39-26-61-29
PSA:	0.00000
LogP:	0.00000

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Specification

The IUPAC name of Butylated hydroxytoluene is 2-tert-butyl-4-methoxyphenol. With the CAS registry number 25013-16-5 and EINECS 246-563-8, it is also named as (1,1-Dimethylethyl)-4-methoxyphenol. The classification codes are Antioxidants; Carcinogens; Mutation data; Noxae; Pharmaceutic aid [antioxidant]; Protective Agents; Reproductive Effect; Tumor data. It is white or light yellow waxy solid with an aromatic odor and a slightly bitter burning taste. What's more, it is insoluble in water, soluble in ethanol (25g/100ml, 25 °C), glycerol (1g/100ml, 25 °C), lard (50g/100ml, 50 °C), corn oil (30g/100ml, 25 °C), peanut oil (40g/100ml , 25 °C) and propylene glycol (50g/100ml，25 °C). And this chemical degrades with prolonged exposure to sunlight. It can be obtained by 4-methoxyphenol and isobutylene. In addition, Butylated hydroxytoluene shoule be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 111.74; (6)ACD/BCF (pH 7.4): 111.74; (7)ACD/KOC (pH 5.5): 1017.94; (8)ACD/KOC (pH 7.4): 1017.9; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 53.2 cm³; (15)Molar Volume: 178.5 cm³; (16)Surface Tension: 32.7 dyne/cm; (17)Enthalpy of Vaporization: 52.77 kJ/mol; (18)Vapour Pressure: 0.00446 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 3; (21)Exact Mass: 180.11503; (22)MonoIsotopic Mass: 180.11503; (23)Topological Polar Surface Area: 29.5; (24)Heavy Atom Count: 13; (25)Complexity: 160.

Uses of Butylated hydroxytoluene: It is most used as an antioxidant and preservative in food, food packaging, animal feed, cosmetics, rubber, and petroleum products. It also is commonly used in medicines, such as isotretinoin, lovastatin, and simvastatin, among others. In addition, it can react with 2-methyl-prop-2-en-1-ol to get 3-(2-tert-Butyl-4-methoxyphenoxy)-2-methylpropene. This reaction needs reagents PPh₃, diisopropyl azodicarboxylate and solvent CH₂Cl₂ at ambient temperature. The reaction time is 3 hours. The yield is 89%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, but also irritating to eyes, respiratory system and skin. It also has limited evidence of a carcinogenic effect. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:Oc1ccc(OC)cc1C(C)(C)C
2. InChI:InChI=1/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3
3. InChIKey:MRBKEAMVRSLQPH-UHFFFAOYAK

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	1100mg/kg (1100mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Kenkyu Nenpo--Tokyo-toritsu Eisei Kenkyusho. Annual Report of Tokyo Metropolitan Research Laboratory of Public Health. Vol. 22, Pg. 231, 1970.
rabbit	LD50	oral	2100mg/kg (2100mg/kg)		Journal of the American Oil Chemists' Society. Vol. 54, Pg. 239, 1977.
rat	LD50	intraperitoneal	881mg/kg (881mg/kg)	BLOOD: HEMORRHAGE	Toxicology Letters. Vol. 27, Pg. 15, 1985.
rat	LD50	oral	2gm/kg (2000mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Kenkyu Nenpo--Tokyo-toritsu Eisei Kenkyusho. Annual Report of Tokyo Metropolitan Research Laboratory of Public Health. Vol. 22, Pg. 231, 1970.