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| IUPAC name : | 3,7-dimethylocta-2,6-dienenitrile |
| InChI : | InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3 |
| InChIKey : | HLCSDJLATUNSSI-UHFFFAOYAA |
| SMILES : | CC(=CCCC(=CC#N)C)C |
| cas number : | 5146-66-7 |
| (EINECS) number : | 225-918-0 |
| fl. number : | 16.050 |
| molar refractivity : | 48.09 ± 0.3 cm3 |
| parachor : | 405.0 ± 4.0 cm3 |
| index of refraction : | 1.465 ± 0.02 |
| surface tension : | 29.4 ± 3.0 dyne/cm |
| density : | 0.858 ± 0.06 g/cm3 |
| polarizability : | 19.06 ± 0.5 10-24cm3 |
| XlogP : | 2.70 |
| molecular weight : | 149.2328000 (IUPAC) |
| formula : | C10 H15 N |
| BioActivity Analysis : | 408316 |
| NMR Predictor : | Predict |
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| IUPAC name : | (2E)-3,7-dimethylocta-2,6-dienenitrile |
| InChI : | InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7+ |
| InChIKey : | HLCSDJLATUNSSI-JXMROGBWBP |
| SMILES : | CC(=CCC/C(=C/C#N)/C)C |
| cas number : | 5585-39-7 |
| (EINECS) number : | 226-982-2 |
| molar refractivity : | 48.09 ± 0.3 cm3 |
| parachor : | 405.0 ± 4.0 cm3 |
| index of refraction : | 1.465 ± 0.02 |
| surface tension : | 29.4 ± 3.0 dyne/cm |
| density : | 0.858 ± 0.06 g/cm3 |
| polarizability : | 19.06 ± 0.5 10-24cm3 |
| XlogP : | 2.70 |
| molecular weight : | 149.2328000 (IUPAC) |
| formula : | C10 H15 N |
| NMR Predictor : | Predict |
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| IUPAC name : | (2Z)-3,7-dimethylocta-2,6-dienenitrile |
| InChI : | InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7- |
| InChIKey : | HLCSDJLATUNSSI-YFHOEESVBE |
| SMILES : | CC(=CCC/C(=C\C#N)/C)C |
| cas number : | 31983-27-4 |
| (EINECS) number : | 250-883-3 |
| molar refractivity : | 48.09 ± 0.3 cm3 |
| parachor : | 405.0 ± 4.0 cm3 |
| index of refraction : | 1.465 ± 0.02 |
| surface tension : | 29.4 ± 3.0 dyne/cm |
| density : | 0.858 ± 0.06 g/cm3 |
| polarizability : | 19.06 ± 0.5 10-24cm3 |
| XlogP : | 2.70 |
| molecular weight : | 149.2328000 (IUPAC) |
| formula : | C10 H15 N |
| NMR Predictor : | Predict |
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| export tariff code : | 2926.90.0000 |
| fda reg : | unspecified |
Suppliers :
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| BASF : | Geranonitrile
≥ 95% (CGC) Odor: Very intensive odor, with a reminiscence of citrus accompanied by a fresh green hay-like undertone |
| Berje : | Geranyl Nitrile
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| Fleurchem : | geranyl nitrile
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| John D. Walsh : | Citralva
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| John D. Walsh : | Geranyl Nitrile
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| Moellhausen : | geranyl nitrile
97% min. nature identical kosher Odor: citral, fresh, floreal Flavor: fresh, lemon |
| Penta : | citralva
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| SAFC Global® : | 3,7-Dimethyl-2,6-octadienenitrile
≥97%, mixture of isomers |
organoleptics :
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| odor type : | citrus |
| odor strength : | medium , recommend smelling in a 10.00 % solution or less |
odor description: at 10.00 % in dipropylene glycol. | citrus lemon nitrile aldehydic metallic Luebke, William tgsc, (1992) |
| odor sample from : | International Flavors & Fragrances Inc. |
| substantivity : | 56 Hour(s) |
properties :
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| appearence : | pale yellow clear liquid |
| assay : | 98.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.86200 to 0.87000 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.173 to 7.239
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| specific gravity : | 0.86300 to 0.87100 @ 20.00 °C.
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| pounds per gallon - calc. : | 7.189 to 7.256
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| refractive index : | 1.47100 to 1.47600 @ 20.00 °C.
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| boiling point : | 110.00 °C. @ 1.30 mm Hg
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| boiling point : | 222.00 °C. @ 760.00 mm Hg
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| vapor pressure : | 0.05300 mm/Hg @ 20.00 °C. |
| vapor density : | >1 ( Air = 1 ) |
| flash point : | > 230.00 °F. TCC ( > 110.00 °C. )
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| logP (o/w) : | 3.37 |
safety :
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| most important hazard(s) : | Xn - Harmful. |
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R 52/53 - Harmful to qauatic organisms, may cause long-term adverse effects in the aquatic environment. R 68 - Possible risk of irreversible effects. S 02 - Keep out of the reach of children. S 36/37/39 - Wear suitable clothing, gloves and eye/face protection. S 53 - Avoid exposure - obtain special instructions before use. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
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| Oral Toxicity(LD50) : | |
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Oral-Rat 3100.00 mg/kg
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| Dermal Toxicity(LD50) : | |
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Skin-Rabbit 4300.00 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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| Category : | information only not used for fragrances or flavors |
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| recommendation for geranyl nitrile fragrance usage levels up to : |
| | PROHIBITED : Should not be used as a fragrance ingredient.
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| recommendation for geranyl nitrile flavor usage levels up to : |
| | not for flavor use.
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safety references :
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| EPI System : | view |
| IFRA : | IFRA - ( Found under : Geranyl nitrile ) |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 3082 |
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| WGK Germany : | 1 |
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| | 3,7-dimethylocta-2,6-dienenitrile |
| (EINECS) number : | 225-918-0 |
| RTECS : | RG5370000 for cas# 5146-66-7 |
| chemidplus : | 005585397 |
| EPA Substance Registry Services : | 5146-66-7 |
| dtp/nci : | 109052 |
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| | (2E)-3,7-dimethylocta-2,6-dienenitrile |
| (EINECS) number : | 226-982-2 |
| chemidplus : | 005585397 |
| EPA Substance Registry Services : | 5585-39-7 |
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| | (2Z)-3,7-dimethylocta-2,6-dienenitrile |
| (EINECS) number : | 250-883-3 |
| chemidplus : | 031983274 |
| EPA Substance Registry Services : | 31983-27-4 |
references :
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| | 3,7-dimethylocta-2,6-dienenitrile |
| fl. number : | 16.050 |
| NIST Chemistry WebBook : | 5146667 |
| pubchem : | 164479 |
| | (2E)-3,7-dimethylocta-2,6-dienenitrile |
| NIST Chemistry WebBook : | 3261281576 |
| pubchem : | 10527247 |
| | (2Z)-3,7-dimethylocta-2,6-dienenitrile |
| pubchem : | 739259 |
Cosmetics :
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| Cosmetic uses : |
not used anymore
perfuming agents
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other :
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| CosIng : | cosmetic data |