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