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| IUPAC name : | methyl 3,7-dimethyloct-6-enoate |
| InChI : | InChI=1/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3 |
| InChIKey : | ZFLPOPCZMXGUOJ-UHFFFAOYAL |
| SMILES : | CC(CCC=C(C)C)CC(=O)OC |
| cas number : | 2270-60-2 |
| (EINECS) number : | 218-874-9 |
| fema number : | 3361 |
| coe number : | 10781 |
| jecfa number : | 354 |
| fl. number : | 09.517 |
| molar refractivity : | 54.64 ± 0.3 cm3 |
| parachor : | 475.2 ± 4.0 cm3 |
| index of refraction : | 1.439 ± 0.02 |
| surface tension : | 27.5 ± 3.0 dyne/cm |
| density : | 0.888 ± 0.06 g/cm3 |
| polarizability : | 21.66 ± 0.5 10-24cm3 |
| XlogP : | 3.50 |
| molecular weight : | 184.2753000 |
| formula : | C11 H20 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Fontarome : | METHYL CITRONELLATE
Odor: Wine-like, green, fruity, brandy-like |
| Penta : | methyl-3,7-dimethyl-6-octenoate
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organoleptics :
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| odor type : | floral |
| odor strength : | medium , recommend smelling in a 10.00 % solution or less |
odor description : at 10.00 % in dipropylene glycol. | sweet geranium floral waxy fruity apple brandy |
properties :
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| appearence : | colorless clear liquid |
| assay : | 97.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.89700 to 0.90700 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.464 to 7.547
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| refractive index : | 1.43700 to 1.44300 @ 20.00 °C.
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| boiling point : | 216.00 °C. @ 760.00 mm Hg
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| boiling point : | 78.00 °C. @ 3.00 mm Hg
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| flash point : | 169.00 °F. TCC ( 76.11 °C. )
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| logP (o/w) : | 3.82 |
safety :
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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) : | 0.13 (μg/capita/day) |
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| recommendation for methyl citronellate usage levels up to : |
| | not for fragrance use.
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| recommendation for methyl citronellate 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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| | methyl 3,7-dimethyloct-6-enoate
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| (EINECS) number : | 218-874-9 |
| chemidplus : | 002270602 |
| EPA Substance Registry Services : | 2270-60-2 |
references :
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| | methyl 3,7-dimethyloct-6-enoate
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| fl. number : | 09.517 |
| jecfa number : | 354 |
| NIST Chemistry WebBook : | 3016815893 |
| pubchem : | 197556 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |