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| IUPAC name : | [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate |
| InChI : | InChI=1/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12+ |
| InChIKey : | ARVSCQUZFFSNKF-NTCAYCPXBR |
| SMILES : | CCCCCC(=O)OC\C=C(/C)\CCC=C(C)C |
| cas number : | 10032-02-7 |
| (EINECS) number : | 233-102-0 |
| fema number : | 2515 |
| coe number : | 317 |
| jecfa number : | 70 |
| fl. number : | 09.067 |
| molar refractivity : | 77.75 ± 0.3 cm3 |
| parachor : | 660.2 ± 4.0 cm3 |
| index of refraction : | 1.461 ± 0.02 |
| surface tension : | 29.6 ± 3.0 dyne/cm |
| density : | 0.891 ± 0.06 g/cm3 |
| polarizability : | 30.82 ± 0.5 10-24cm3 |
| XlogP : | 5.20 |
| molecular weight : | 252.3923200 (IUPAC) |
| formula : | C16 H28 O2 |
| NMR Predictor : | Predict |
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| IUPAC name : | [(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate |
| InChI : | InChI=1/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12- |
| InChIKey : | ARVSCQUZFFSNKF-QINSGFPZBX |
| SMILES : | CCCCCC(=O)OC\C=C(/C)\CCC=C(C)C |
| cas number : | 68310-59-8 |
| (EINECS) number : | 269-718-1 |
| molar refractivity : | 77.75 ± 0.3 cm3 |
| parachor : | 660.2 ± 4.0 cm3 |
| index of refraction : | 1.461 ± 0.02 |
| surface tension : | 29.6 ± 3.0 dyne/cm |
| density : | 0.891 ± 0.06 g/cm3 |
| polarizability : | 30.82 ± 0.5 10-24cm3 |
| XlogP : | 5.20 |
| molecular weight : | 252.3923200 (IUPAC) |
| formula : | C16 H28 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | 172.515 |
Suppliers :
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| Cargill - Alfrebro : | GERANYL CAPROATE (EU NAT)
natural, Kosher |
| Fleurchem : | geranyl caproate
natural |
| Inoue : | GERANYL HEXANOATE S
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| Penta : | geranyl hexanoate
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| Vigon : | Geranyl Caproate
60% |
| Vigon : | Geranyl Caproate
98% |
organoleptics :
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| odor type : | floral |
| odor strength : | medium |
odor description :¹ at 100.00 %. | rose geranium fruity waxy |
| odor sample from : | Nickstadt Moeller, Inc. |
| substantivity : | 17 hour(s) at 100.00 % |
properties :
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| appearence : | colorless clear oily liquid |
| assay : | 95.00 to 100.00 %
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| equivalence factor for assay : | 126.20 |
| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.88000 to 0.89000 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.322 to 7.406
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| refractive index : | 1.45900 to 1.46400 @ 20.00 °C.
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| boiling point : | 98.00 °C. @ 1.00 mm Hg
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| boiling point : | 240.00 °C. @ 760.00 mm Hg
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| flash point : | > 212.00 °F. TCC ( > 100.00 °C. )
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| logP (o/w) : | 6.23 |
safety :
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| most important hazard(s) : | None - None found. |
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S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes.
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| Human experience : | 6 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : |
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Oral-Rat >5000.00 mg/kg (Moreno, 1975f)
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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) : | 0.061 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 0.50 (μg/capita/day) |
| Structure Class : | I |
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| recommendation for geranyl hexanoate usage levels up to : |
| | 6.0000 % in the fragrance concentrate.
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| recommendation for geranyl hexanoate usage levels up to : |
| | 4.0000 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 : | 2 |
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| | [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate
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| (EINECS) number : | 233-102-0 |
| chemidplus : | 010032027 |
| EPA Substance Registry Services : | 10032-02-7 |
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| | [(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
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| (EINECS) number : | 269-718-1 |
| chemidplus : | 068310598 |
| EPA Substance Registry Services : | 68310-59-8 |
references :
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| | [(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate
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| fl. number : | 09.067 |
| jecfa number : | 70 |
| NIST Chemistry WebBook : | 1110623250 |
| pubchem : | 167631 |
| | [(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
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| pubchem : | 687301 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1985)¹ |
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |