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| IUPAC name : | butyl heptanoate |
| InChI : | InChI=1/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3 |
| InChIKey : | YPQSPODHFDGVAC-UHFFFAOYAK |
| SMILES : | CCCCCCC(=O)OCCCC |
| cas number : | 5454-28-4 |
| (EINECS) number : | 226-707-6 |
| fema number : | 2199 |
| coe number : | 363 |
| jecfa number : | 169 |
| fl. number : | 09.091 |
| molar refractivity : | 54.78 ± 0.3 cm3 |
| parachor : | 494.5 ± 4.0 cm3 |
| index of refraction : | 1.426 ± 0.02 |
| surface tension : | 28.7 ± 3.0 dyne/cm |
| density : | 0.872 ± 0.06 g/cm3 |
| polarizability : | 21.71 ± 0.5 10-24cm3 |
| XlogP : | 4.10 |
| XlogP3-AA : | 3.80 |
| molecular weight : | 186.2911800 (IUPAC) |
| formula : | C11 H22 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | 2915.90.0000 |
| fda reg : | 172.515 |
Suppliers :
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| Grau Aromatics : | BUTYL-HEPTANOATE
NI, Kosher |
| Inoue : | BUTYL HEPTANOATE
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| Penta : | butyl heptanoate
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| Sigma-Aldrich-SAFC : | Butyl heptanoate
≥98% Odor: apple; marigold; herbaceous |
organoleptics :
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| odor type : | green |
| odor strength : | medium |
odor description : at 100.00 %. | cut grass marigold herbal fruity apple |
properties :
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| appearence : | colorless clear liquid |
| assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.86300 @ 25.00 °C.
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| refractive index : | 1.42280 @ 20.00 °C.
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| melting point : | -68.00 to -67.00 °C. @ 760.00 mm Hg
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| boiling point : | 226.00 to 227.00 °C. @ 760.00 mm Hg
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| vapor pressure : | 0.08000 mm/Hg @ 25.00 °C. |
| flash point : | 188.00 °F. TCC ( 86.67 °C. )
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| logP (o/w) : | 4.30 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. 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 - Wear suitable protective clothing.
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| Oral Toxicity(LD50) : |
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Not determined
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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) : | 0.00 (μg/capita/day) |
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| recommendation for butyl heptanoate usage levels up to : |
| | 8.0000 % in the fragrance concentrate.
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| recommendation for butyl heptanoate usage levels up to : |
| | 25.0000 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... |
| EPI System : | view |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| WGK Germany : | 3 |
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| | butyl heptanoate
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| (EINECS) number : | 226-707-6 |
| chemidplus : | 005454284 |
| EPA Substance Registry Services : | 5454-28-4 |
| dtp/nci : | 23048 |
references :
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| | butyl heptanoate
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| fl. number : | 09.091 |
| jecfa number : | 169 |
| NIST Chemistry WebBook : | 4214001763 |
| pubchem : | 164331 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |