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| IUPAC name : | 3-methylbutyl 2-hydroxybenzoate |
| InChI : | InChI=1/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3 |
| InChIKey : | PMGCQNGBLMMXEW-UHFFFAOYAO |
| SMILES : | CC(C)CCOC(=O)C1=CC=CC=C1O |
| cas number : | 87-20-7 |
| (EINECS) number : | 201-730-4 |
| beilstein number : | 2580465 |
| fema number : | 2084 |
| coe number : | 435 |
| jecfa number : | 903 |
| fl. number : | 09.751 |
| molar refractivity : | 58.39 ± 0.3 cm3 |
| parachor : | 483.6 ± 4.0 cm3 |
| index of refraction : | 1.519 ± 0.02 |
| surface tension : | 40.1 ± 3.0 dyne/cm |
| density : | 1.083 ± 0.06 g/cm3 |
| polarizability : | 23.15 ± 0.5 10-24cm3 |
| XlogP : | 4.40 |
| XlogP3 : | 4.60 |
| molecular weight : | 208.2536400 (IUPAC) |
| formula : | C12 H16 O3 |
| pherobase floral: | view |
| NMR Predictor : | Predict |
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| export tariff code : | 2918.23.0000 |
| fda reg : | 172.515 |
Suppliers :
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| Advanced Biotech : | isoamyl salicylate
98% min. natural |
| Berje : | isoAmyl Salicylate
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| Inoue : | isoAMYL SALICYLATE
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| Moellhausen : | isoamyl salicylate
99% min. nature identical kosher |
| Penta : | isoamyl salicylate
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| SAFC Global® : | Isoamyl salicylate
≥98%, FCC, Mixture of isoamyl and 2-methylbutyl salicylates Odor: grape; green; floral; herbaceous; sweet; wintergreen; wine-like; spicy; soapy |
| SAFC Global® : | Isoamyl salicylate
≥98%, natural, FCC, Kosher Odor: grape; green; floral; herbaceous; sweet; wintergreen; wine-like; spicy; soapy |
| Ungerer : | isoAmyl Salicylate Extra
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| Vigon : | Isoamyl Salicylate
Single Isomer |
organoleptics :
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| odor type : | floral |
| odor strength : | medium |
odor description: at 100.00 %. | floral herbal woody orchid metallic Luebke, William tgsc, (1982) |
| odor sample from : | Harrmann & Reimer Corporation |
taste description: at 20.00 ppm in water. | herbal green berry |
| substantivity : | 124 hour(s) at 100.00 % |
properties :
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| appearence : | colorless clear oily liquid |
| assay : | 98.00 to 100.00 % sum of isomers
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| additional assay information : | sum of isoamyl and amyl salicylate |
| Food Chemicals Codex Listed : | Yes |
| specific gravity : | 1.04900 to 1.05500 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.729 to 8.779
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| specific gravity : | 1.05000 to 1.05600 @ 20.00 °C.
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| pounds per gallon - calc. : | 8.747 to 8.797
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| refractive index : | 1.50700 to 1.50900 @ 20.00 °C.
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| boiling point : | 277.00 to 278.00 °C. @ 760.00 mm Hg
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| acid value : | 1.00 max. KOH/g
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| flash point : | > 212.00 °F. TCC ( > 100.00 °C. )
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| logP (o/w) : | 4.37 |
| shelf life : | 24.00 month(s) or longer if stored properly. |
| storage : | store in cool, dry place in tightly sealed containers, protected from heat and light. |
safety :
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| most important hazard(s) : | Xi N - Irritant, Dangerous for the environment. |
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R 36/37 - Irritating to eyes and respiratory system. R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. S 02 - Keep out of the reach of children. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36 - Wear suitable protective clothing. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
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| Human experience : | 10 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : | |
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Oral-Rat 4100.00 mg/kg (Moreno, 1982m)
Oral-Guineapig 2480.00 mg/kg Toksikologicheskii Vestnik. Vol. (2), Pg. 25, 1994.
Oral-Rat [sex: M,F] >5000.00 mg/kg (Givaudan Corporation, 1982)
Oral-Rat 3300.00 mg/kg Toksikologicheskii Vestnik. Vol. (2), Pg. 25, 1994.
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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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| Category : | flavor and fragrance agents |
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 41.00 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 7.00 (μg/capita/day) |
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| maximum skin levels for fine fragrances : |
| | 2.1900 % and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey). (IFRA, 2002)
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| recommendation for isoamyl salicylate fragrance usage levels up to : |
| | 14.0000 % in the fragrance concentrate.
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| use level in formulae for use in cosmetics : |
| | 4.0900 %
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| dermal systemic exposure in cosmetic products : |
| | 0.1042 mg/kg/day (IFRA, 2002)
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| recommendation for isoamyl salicylate flavor usage levels up to : |
| | 3.0000 ppm in the flavor.
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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... |
| msds : | msds |
| EPI System : | view |
| Toxicology Citations : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 3082 |
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| WGK Germany : | 2 |
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| | 3-methylbutyl 2-hydroxybenzoate |
| (EINECS) number : | 201-730-4 |
| RTECS : | VO4375000 for cas# 87-20-7 |
| chemidplus : | 000087207 |
| EPA Substance Registry Services : | 87-20-7 |
| dtp/nci : | 7952 |
references :
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| | 3-methylbutyl 2-hydroxybenzoate |
| fl. number : | 09.751 |
| jecfa number : | 903 |
| NIST Chemistry WebBook : | 70942751 |
| pubchem : | 149878 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |
| | C of A |
| RIFM : | listed |
| FMA : | listed |
| FDA Everything Added to Food in the United States (EAFUS) | View |