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| IUPAC name : | [(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylpropanoate |
| InChI : | InChI=1/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9+ |
| InChIKey : | OGJYXQFXLSCKTP-UKTHLTGXBS |
| SMILES : | CC(C)C(=O)OC\C=C(/C)\CCC=C(C)C |
| cas number : | 2345-26-8 |
| (EINECS) number : | 219-062-7 |
| fema number : | 2513 |
| coe number : | 306 |
| jecfa number : | 72 |
| fl. number : | 09.431 |
| molar refractivity : | 68.44 ± 0.3 cm3 |
| parachor : | 578.0 ± 4.0 cm3 |
| index of refraction : | 1.459 ± 0.02 |
| surface tension : | 28.4 ± 3.0 dyne/cm |
| density : | 0.896 ± 0.06 g/cm3 |
| polarizability : | 27.13 ± 0.5 10-24cm3 |
| XlogP : | 3.80 |
| molecular weight : | 224.3391600 (IUPAC) |
| formula : | C14 H24 O2 |
| NMR Predictor : | Predict |
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| IUPAC name : | [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-methylpropanoate |
| InChI : | InChI=1/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9- |
| InChIKey : | OGJYXQFXLSCKTP-LCYFTJDEBG |
| SMILES : | CC(C)C(=O)OC\C=C(\C)/CCC=C(C)C |
| cas number : | 2345-24-6 |
| (EINECS) number : | 219-061-1 |
| fema number : | 2775 |
| coe number : | 299 |
| jecfa number : | 73 |
| fl. number : | 09.424 |
| molar refractivity : | 68.44 ± 0.3 cm3 |
| parachor : | 578.0 ± 4.0 cm3 |
| index of refraction : | 1.459 ± 0.02 |
| surface tension : | 28.4 ± 3.0 dyne/cm |
| density : | 0.896 ± 0.06 g/cm3 |
| polarizability : | 27.13 ± 0.5 10-24cm3 |
| XlogP : | 3.80 |
| molecular weight : | 224.3391600 (IUPAC) |
| formula : | C14 H24 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | 2915.60.0000 |
| fda reg : | 172.515 |
Suppliers :
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| Bedoukian Research : | GERANYL ISOBUTYRATE
≥97.0%, Kosher Odor: A sour, rosy, fruity, buttery aroma. |
| Berje : | Geranyl iso Butyrate
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| Cargill - Alfrebro : | GERANYL ISOBUTYRATE
natural, Kosher Odor: Rosy, fruity. |
| Citrus and Allied Essences : | geranyl isobutyrate extra
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| Grau Aromatics : | GERANYL-iso-BUTYRATE
NI, Kosher |
| Inoue : | GERANYL ISOBUTYRATE S
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| Penta : | geranyl isobutyrate
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| Vigon : | Geranyl Isobutyrate
60% |
| Vigon : | Geranyl Isobutyrate
98% |
organoleptics :
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| odor type : | floral |
| odor strength : | medium |
odor description :¹ at 100.00 %. | sweet floral fruity green peach apricot rose |
| odor sample from : | International Flavors & Fragrances Inc. |
natural odor description :¹ at 100.00 %. | sweet floral fatty fruity green citrus tropical rose |
| natural odor sample from : | Alfrebro, Inc. |
| substantivity : | 9 hour(s) at 100.00 % |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 95.00 to 100.00 % sum of isomers
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| equivalence factor for assay : | 112.17 |
| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.88400 to 0.89200 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.356 to 7.422
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| specific gravity : | 0.88500 to 0.89300 @ 20.00 °C.
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| pounds per gallon - calc. : | 7.373 to 7.439
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| refractive index : | 1.45100 to 1.45700 @ 20.00 °C.
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| boiling point : | 135.00 °C. @ 13.00 mm Hg
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| boiling point : | 240.00 to 242.00 °C. @ 760.00 mm Hg
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| acid value : | 1.00 max. KOH/g
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| vapor pressure : | 0.00400 mm/Hg @ 20.00 °C. |
| vapor density : | >1 ( Air = 1 ) |
| flash point : | > 212.00 °F. TCC ( > 100.00 °C. )
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| logP (o/w) : | 4.98 |
| can have "US Certifcate of freedom from artifical flavor(s)" : | Yes |
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 : | 10 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : |
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Oral-Rat >5000.00 mg/kg (Shelanski & Moldovan, 1973a
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| Dermal Toxicity(LD50) : |
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Skin-Rabbit >5000.00 mg/kg Food and Cosmetics Toxicology. Vol. 13, Pg. 451, 1975.
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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) : | 110.00 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 3.00 (μg/capita/day) |
| Structure Class : | I |
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| recommendation for geranyl isobutyrate usage levels up to : |
| | 5.0000 % in the fragrance concentrate.
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| recommendation for geranyl isobutyrate usage levels up to : |
| | 30.0000 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] 2-methylpropanoate
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| (EINECS) number : | 219-062-7 |
| chemidplus : | 002345268 |
| EPA Substance Registry Services : | 2345-26-8 |
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| | [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-methylpropanoate
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| (EINECS) number : | 219-061-1 |
| RTECS : | UA2468500 for 2345-24-6 |
| chemidplus : | 002345246 |
| EPA Substance Registry Services : | 2345-24-6 |
references :
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| | [(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylpropanoate
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| fl. number : | 09.431 |
| jecfa number : | 72 |
| NIST Chemistry WebBook : | 2644918943 |
| pubchem : | 160083 |
| | [(2Z)-3,7-dimethylocta-2,6-dienyl] 2-methylpropanoate
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| fl. number : | 09.424 |
| jecfa number : | 73 |
| pubchem : | 197572 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1993)¹ |
| reference (natural) : | Luebke, William tgsc, (2009)¹ |
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |