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| IUPAC name : | methyl octanoate |
| InChI : | InChI=1/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3 |
| InChIKey : | JGHZJRVDZXSNKQ-UHFFFAOYAP |
| SMILES : | CCCCCCCC(=O)OC |
| cas number : | 111-11-5 |
| (EINECS) number : | 203-835-0 |
| beilstein number : | 1752270 |
| fema number : | 2728 |
| coe number : | 398 |
| jecfa number : | 173 |
| fl. number : | 09.117 |
| molar refractivity : | 45.51 ± 0.3 cm3 |
| parachor : | 414.9 ± 4.0 cm3 |
| index of refraction : | 1.418 ± 0.02 |
| surface tension : | 27.8 ± 3.0 dyne/cm |
| density : | 0.876 ± 0.06 g/cm3 |
| polarizability : | 18.04 ± 0.5 10-24cm3 |
| XlogP : | 3.30 |
| molecular weight : | 158.2380200 |
| formula : | C9 H18 O2 |
| BioActivity Analysis : | 70149 |
| NMR Predictor : | Predict |
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| export tariff code : | 2915.90.0000 |
| fda reg : | 172.515 |
Suppliers :
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| Berje : | Methyl Caprylate
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| Cargill - Alfrebro : | METHYL OCTANOATE
natural, Kosher |
| Frutarom : | METHYL OCTANOATE (METHYLCAPRYLATE)
≥98.00%, NI, Kosher Odor: Fruity, Green, Herbal, Sweet, Waxy |
| Grau Aromatics : | METHYL-CAPRYLATE (METHYL-OCTANOATE)
NI, Kosher |
| Penta : | methyl caprylate
natural |
| Penta : | methyl octanoate
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| Sigma-Aldrich-SAFC : | Methyl octanoate
Kosher, 99% Odor: green; citrus; fruity |
| Ungerer : | Methyl Octanoate
(Methyl Caprylate) |
organoleptics :
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| odor type : | waxy |
| odor strength : | medium |
odor description : at 100.00 %. | waxy green sweet orange aldehydic vegetable herbal |
properties :
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| appearence : | colorless clear oily liquid |
| assay : | 99.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.87500 to 0.88100 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.281 to 7.331
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| refractive index : | 1.41400 to 1.42000 @ 20.00 °C.
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| boiling point : | 194.00 to 195.00 °C. @ 760.00 mm Hg
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| vapor density : | 5.4 ( Air = 1 ) |
| flash point : | 163.00 °F. TCC ( 72.78 °C. )
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| logP (o/w) : | 3.32 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 36/38 - Irritating to skin and eyes. 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) : | 9.70 (μg/capita/day) |
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| recommendation for methyl octanoate usage levels up to : |
| | not for fragrance use.
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| recommendation for methyl octanoate usage levels up to : |
| | 40.0000 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 |
| NLM Hazardous Substances Data Bank : | search |
| Cancer Citations : | Search |
| Env. Mutagen Info. Center : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| WGK Germany : | 1 |
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| | methyl octanoate
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| (EINECS) number : | 203-835-0 |
| RTECS : | RH0778000 for 111-11-5 |
| chemidplus : | 000111115 |
| EPA Substance Registry Services : | 111-11-5 |
| dtp/nci : | 3710 |
references :
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| | methyl octanoate
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| fl. number : | 09.117 |
| jecfa number : | 173 |
| NIST Chemistry WebBook : | 4241206027 |
| pubchem : | 151215 |
Cosmetics :
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| Cosmetic uses : |
emollients
perfuming agents
skin conditioning
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other :
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| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |