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| IUPAC name : | ethyl 2-methylpenta-3,4-dienoate |
| InChI : | InChI=1/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3 |
| InChIKey : | DDZLNKMWFGDTAX-UHFFFAOYAY |
| SMILES : | CCOC(=O)C(C)C=C=C |
| cas number : | 60523-21-9 |
| (EINECS) number : | 262-278-1 |
| beilstein number : | 1926000 |
| fema number : | 3678 |
| jecfa number : | 353 |
| fl. number : | 09.540 |
| molar refractivity : | 40.55 ± 0.3 cm3 |
| parachor : | 319.9 ± 4.0 cm3 |
| index of refraction : | 1.426 ± 0.02 |
| surface tension : | 16.7 ± 3.0 dyne/cm |
| density : | 0.886 ± 0.06 g/cm3 |
| polarizability : | 16.07 ± 0.5 10-24cm3 |
| XlogP : | 3.80 |
| XlogP3-AA : | 1.40 |
| molecular weight : | 140.1796800 (IUPAC) |
| formula : | C8 H12 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | 2916.19.6000 |
| fda reg : | unspecified |
Suppliers :
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| Bedoukian Research : | ETHYL 2-METHYL-3,4-PENTADIENOATE
≥98.0%, Kosher Odor: A highly versatile ingredient with intense fruitiness. |
| Nanjing : | FEMA 3678
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| Penta : | ethyl 2-methyl-3,4-pentadienoate
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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. | green sweet fruity tutti frutti tropical rum strawberry |
properties :
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| appearence : | colorless clear liquid |
| assay : | 98.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.92200 to 0.92800 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.672 to 7.722
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| refractive index : | 1.44600 to 1.45200 @ 20.00 °C.
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| boiling point : | 65.00 °C. @ 18.00 mm Hg
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| vapor pressure : | 0.90000 mm/Hg @ 20.00 °C. |
| flash point : | 110.00 °F. TCC ( 43.33 °C. )
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| logP (o/w) : | 2.02 |
safety :
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| most important hazard(s) : | Xn - Harmful. |
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R 10 - Flammable. R 22 - Harmful if swallowed. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. S 36/39 - Wear suitable clothing and eye/face protection.
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| Oral Toxicity(LD50) : |
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Gavage-Mouse [sex: M] 1316.00 mg/kg (Babish, 1978c)
Gavage-Mouse [sex: F] 892.00 mg/kg (Babish, 1978c)
Gavage-Mouse [sex: M/F] 770.00 mg/kg (Moran et al., 1980)
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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) : | 0.012 (μg/capita/day) |
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| recommendation for berry pentadienoate usage levels up to : |
| | 4.0000 % in the fragrance concentrate.
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| recommendation for berry pentadienoate usage levels up to : |
| | 15.0000 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 |
| WISER : | UN 1993 |
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| | ethyl 2-methylpenta-3,4-dienoate
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| (EINECS) number : | 262-278-1 |
| chemidplus : | 060523219 |
| EPA Substance Registry Services : | 60523-21-9 |
references :
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| | ethyl 2-methylpenta-3,4-dienoate
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| fl. number : | 09.540 |
| jecfa number : | 353 |
| pubchem : | 198690 |
other :
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| FDA Everything Added to Food in the United States (EAFUS) | View |