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| IUPAC name : | (E)-2-methyloct-2-enal |
| InChI : | InChI=1/C9H16O/c1-3-4-5-6-7-9(2)8-10/h7-8H,3-6H2,1-2H3/b9-7+ |
| InChIKey : | IHZRGRBFNMNNFV-VQHVLOKHBY |
| SMILES : | CCCCC\C=C(/C)\C=O |
| cas number : | 49576-57-0 |
| (EINECS) number : | 256-386-8 |
| fema number : | 3711 |
| coe number : | 10363 |
| fl. number : | 05.126 |
| molar refractivity : | 43.83 ± 0.3 cm3 |
| parachor : | 382.4 ± 4.0 cm3 |
| index of refraction : | 1.435 ± 0.02 |
| surface tension : | 26.9 ± 3.0 dyne/cm |
| density : | 0.835 ± 0.06 g/cm3 |
| polarizability : | 17.37 ± 0.5 10-24cm3 |
| XlogP : | 3.10 |
| molecular weight : | 140.2227400 |
| formula : | C9 H16 O |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
organoleptics :
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| odor type : | fruity |
| odor strength : | medium ,
recommend smelling in a 10.00 % solution or less |
odor description :
at 10.00 % in dipropylene glycol. | fruity green |
properties :
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| appearence : | colorless clear liquid |
| assay : | 96.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.87200 to 0.88200 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.256 to 7.339
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| refractive index : | 1.44900 to 1.45900 @ 20.00 °C.
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| boiling point : | 70.00 to 75.00 °C. @ 8.00 mm Hg
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| acid value : | 4.00 max. KOH/g
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| flash point : | 138.00 °F. TCC ( 58.89 °C. )
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| logP (o/w) : | 3.19 |
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) : | 0.0 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 7.90 (μg/capita/day) |
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| recommendation for (E)-2-methyl-2-octen-1-al usage levels up to : |
| | not for fragrance use.
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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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| | (E)-2-methyloct-2-enal
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| (EINECS) number : | 256-386-8 |
| chemidplus : | 049576570 |
| EPA Substance Registry Services : | 49576-57-0 |
references :
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| | (E)-2-methyloct-2-enal
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| fl. number : | 05.126 |
| pubchem : | 740092 |
other :
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