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| IUPAC name : | 2-tert-butyl-5-methylphenol |
| InChI : | InChI=1/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3 |
| InChIKey : | XOUQAVYLRNOXDO-UHFFFAOYAI |
| SMILES : | CC1=CC(=C(C=C1)C(C)(C)C)O |
| cas number : | 88-60-8 |
| (EINECS) number : | 201-842-3 |
| beilstein number : | 1908225 |
| fl. number : | 04.078 |
| molar refractivity : | 51.34 ± 0.3 cm3 |
| parachor : | 407.9 ± 4.0 cm3 |
| index of refraction : | 1.513 ± 0.02 |
| surface tension : | 32.5 ± 3.0 dyne/cm |
| density : | 0.961 ± 0.06 g/cm3 |
| polarizability : | 20.35 ± 0.5 10-24cm3 |
| XlogP : | 3.70 |
| XlogP3 : | 3.60 |
| molecular weight : | 164.2441400 (IUPAC) |
| formula : | C11 H16 O |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Nanjing : | 2-tert-butyl-5-methylphenol
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| Pfaltz & Bauer : | 6-tert-Butyl-3-Methylphenol
97% |
| Sigma-Aldrich-Aldrich : | 6-tert-Butyl-meta-cresol
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| TCI AMERICA : | 6-tert-Butyl-m-cresol
>97.0%(GC) |
organoleptics :
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| odor strength : | medium , recommend smelling in a 0.10 % solution or less |
odor description : at 0.10 % in dipropylene glycol. | russian leather |
properties :
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| appearence : | pale yellow clear oily liquid to solid |
| assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.96400 @ 20.00 °C.
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| refractive index : | 1.51900 @ 20.00 °C.
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| melting point : | 23.00 to 28.00 °C. @ 760.00 mm Hg
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| boiling point : | 117.00 to 118.00 °C. @ 12.00 mm Hg
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| boiling point : | 242.00 to 244.00 °C. @ 760.00 mm Hg
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| flash point : | 222.00 °F. TCC ( 105.56 °C. )
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| logP (o/w) : | 3.97 |
safety :
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| most important hazard(s) : | Xn - Harmful. |
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R 22 - Harmful if swallowed. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 23 - Do not breath vapour. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
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| Oral Toxicity(LD50) : |
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Oral-Mouse 1080.00 mg/kg Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 38, Pg. 366, 1949.
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| Dermal Toxicity(LD50) : |
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Not determined
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| Inhalation Toxicity(LC50) : |
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Not determined
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safety in use :
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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.061 (μg/capita/day) |
| Structure Class : | I |
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| recommendation for 6-tert-butyl-meta-cresol usage levels up to : |
| | not for fragrance use.
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safety references :
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| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
| NLM Hazardous Substances Data Bank : | search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 3145 |
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| WGK Germany : | 2 |
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| | 2-tert-butyl-5-methylphenol
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| (EINECS) number : | 201-842-3 |
| RTECS : | SK1578180 for 88-60-8 |
| chemidplus : | 000088608 |
| EPA/NOAA CAMEO : | hazardous materials |
| EPA Substance Registry Services : | 88-60-8 |
| dtp/nci : | 48467 |
references :
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| | 2-tert-butyl-5-methylphenol
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| fl. number : | 04.078 |
| NIST Chemistry WebBook : | 1268317785 |
| pubchem : | 149947 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |