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| IUPAC name : | methyl heptanoate |
| InChI : | InChI=1/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3 |
| InChIKey : | XNCNNDVCAUWAIT-UHFFFAOYAE |
| SMILES : | CCCCCCC(=O)OC |
| cas number : | 106-73-0 |
| (EINECS) number : | 203-428-8 |
| beilstein number : | 1747147 |
| fema number : | 2705 |
| coe number : | 368 |
| jecfa number : | 167 |
| fl. number : | 09.096 |
| molar refractivity : | 40.88 ± 0.3 cm3 |
| parachor : | 375.1 ± 4.0 cm3 |
| index of refraction : | 1.412 ± 0.02 |
| surface tension : | 27.3 ± 3.0 dyne/cm |
| density : | 0.878 ± 0.06 g/cm3 |
| polarizability : | 16.20 ± 0.5 10-24cm3 |
| XlogP : | 2.80 |
| molecular weight : | 144.2114400 (IUPAC) |
| formula : | C8 H16 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | 2915.90.0000 |
| fda reg : | 172.515 |
Suppliers :
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| Advanced Biotech : | methyl heptanoate
99% min. natural |
| Berje : | Methyl Heptylate
|
| Cargill - Alfrebro : | METHYL HEPTANOATE
natural, Kosher |
| Fleurchem : | methyl heptanoate
natural |
| Fontarome : | METHYL HEPTANOATE
Odor: Strong, almost fruity |
| Grau Aromatics : | METHYL-HEPTANOATE
NI, Kosher |
| Penta : | methyl heptanoate
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| Penta : | methyl heptoate
natural |
| Sigma-Aldrich-SAFC : | Methyl heptanoate
≥99%, Kosher Odor: berry; green |
| Sigma-Aldrich-SAFC : | Methyl heptanoate
natural, ≥99% Odor: berry; green |
organoleptics :
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| odor type : | fruity |
| odor strength : | medium |
odor description : at 100.00 %. | sweet fruit green orris waxy floral berry |
properties :
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| appearence : | colorless clear liquid |
| assay : | 99.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.86000 to 0.88000 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.156 to 7.322
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| refractive index : | 1.40900 to 1.42400 @ 20.00 °C.
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| melting point : | -55.00 to -56.00 °C. @ 760.00 mm Hg
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| boiling point : | 172.00 to 173.00 °C. @ 760.00 mm Hg
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| vapor pressure : | 1.56000 mm/Hg @ 25.00 °C. |
| flash point : | 127.00 °F. TCC ( 52.78 °C. )
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| logP (o/w) : | 2.83 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 10 - Flammable. R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. 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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Oral-Rat >5000.00 mg/kg (Moreno et al., 1981)
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| Dermal Toxicity(LD50) : |
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Skin-Rabbit >5000.00 mg/kg
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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) : | 5.70 (μg/capita/day) |
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| recommendation for methyl heptanoate usage levels up to : |
| | not for fragrance use.
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| recommendation for methyl heptanoate usage levels up to : |
| | 35.0000 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 |
| Env. Mutagen Info. Center : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 3272 |
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| WGK Germany : | 2 |
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| | methyl heptanoate
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| (EINECS) number : | 203-428-8 |
| RTECS : | MJ2297500 for 106-73-0 |
| chemidplus : | 000106730 |
| EPA Substance Registry Services : | 106-73-0 |
references :
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| | methyl heptanoate
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| fl. number : | 09.096 |
| jecfa number : | 167 |
| NIST Chemistry WebBook : | 1379592567 |
| pubchem : | 150925 |
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 |