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| IUPAC name : | methyl 2-methylpentanoate |
| InChI : | InChI=1/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3 |
| InChIKey : | ZTULNMNIVVMLIU-UHFFFAOYAZ |
| SMILES : | CCCC(C)C(=O)OC |
| cas number : | 2177-77-7 |
| (EINECS) number : | 218-543-9 |
| fema number : | 3707 |
| jecfa number : | 213 |
| fl. number : | 09.549 |
| molar refractivity : | 36.21 ± 0.3 cm3 |
| parachor : | 332.7 ± 4.0 cm3 |
| index of refraction : | 1.404 ± 0.02 |
| surface tension : | 25.5 ± 3.0 dyne/cm |
| density : | 0.879 ± 0.06 g/cm3 |
| polarizability : | 14.35 ± 0.5 10-24cm3 |
| XlogP : | 1.90 |
| molecular weight : | 130.1848600 (IUPAC) |
| formula : | C7 H14 O2 |
| NMR Predictor : | Predict |
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| IUPAC name : | methyl (2R)-2-methylpentanoate |
| InChI : | InChI=1/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3/t6-/m1/s1 |
| InChIKey : | ZTULNMNIVVMLIU-ZCFIWIBFBY |
| SMILES : | CCC[C@@H](C)C(=O)OC |
| cas number : | 2177-77-7 (R) |
| molar refractivity : | 36.21 ± 0.3 cm3 |
| parachor : | 332.7 ± 4.0 cm3 |
| index of refraction : | 1.404 ± 0.02 |
| surface tension : | 25.5 ± 3.0 dyne/cm |
| density : | 0.879 ± 0.06 g/cm3 |
| polarizability : | 14.35 ± 0.5 10-24cm3 |
| XlogP : | 1.90 |
| molecular weight : | 130.1848600 (IUPAC) |
| formula : | C7 H14 O2 |
| NMR Predictor : | Predict |
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| IUPAC name : | methyl (2S)-2-methylpentanoate |
| InChI : | InChI=1/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3/t6-/m0/s1 |
| InChIKey : | ZTULNMNIVVMLIU-LURJTMIEBW |
| SMILES : | CCC[C@H](C)C(=O)OC |
| cas number : | 2177-77-7 (S) |
| molar refractivity : | 36.21 ± 0.3 cm3 |
| parachor : | 332.7 ± 4.0 cm3 |
| index of refraction : | 1.404 ± 0.02 |
| surface tension : | 25.5 ± 3.0 dyne/cm |
| density : | 0.879 ± 0.06 g/cm3 |
| polarizability : | 14.35 ± 0.5 10-24cm3 |
| XlogP : | 1.90 |
| molecular weight : | 130.1848600 (IUPAC) |
| formula : | C7 H14 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | 2915.90.0000 |
| fda reg : | unspecified |
Suppliers :
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| Grau Aromatics : | METHYL-2-METHYLVALERATE
NI, Kosher |
| Penta : | methyl 2-methyl pentanoate
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| SAFC Global® : | Methyl 2-methylpentanoate
≥98% Odor: hazelnut; fruity |
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 berry apple tropical |
odor description:
| Fruity, sweet, berry, pineapple, apple, banana, green melon and tropical Mosciano, Gerard P&F 18, No. 3, 53, (1993) |
taste description: at 5.00 ppm. | Fruity, green apple, grape, bubble gum and pineapple-like Mosciano, Gerard P&F 18, No. 3, 53, (1993) |
properties :
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| appearence : | colorless clear liquid |
| assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.87100 to 0.88100 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.248 to 7.331
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| refractive index : | 1.39800 to 1.40800 @ 20.00 °C.
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| boiling point : | 45.00 °C. @ 0.20 mm Hg
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| boiling point : | 85.00 °C. @ 18.00 mm Hg
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| vapor pressure : | 6.00000 mm/Hg @ 20.00 °C. |
| vapor density : | >1 ( Air = 1 ) |
| flash point : | 90.00 °F. TCC ( 32.22 °C. )
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| logP (o/w) : | 2.12 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 10 - Flammable. R 38 - Irritating to skin. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36 - Wear suitable protective clothing.
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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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| Category : | flavor and fragrance agents |
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.15 (μg/capita/day) |
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| recommendation for methyl 2-methyl valerate fragrance usage levels up to : |
| | 3.0000 % in the fragrance concentrate.
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| recommendation for methyl 2-methyl valerate flavor usage levels up to : |
| | 5.0000 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 |
| WISER : | UN 3272 |
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| WGK Germany : | 3 |
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| | methyl 2-methylpentanoate |
| (EINECS) number : | 218-543-9 |
| chemidplus : | 002177777 |
| EPA Substance Registry Services : | 2177-77-7 |
| | methyl (2R)-2-methylpentanoate |
| | methyl (2S)-2-methylpentanoate |
references :
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| | methyl 2-methylpentanoate |
| fl. number : | 09.549 |
| jecfa number : | 213 |
| NIST Chemistry WebBook : | 2937947723 |
| pubchem : | 203838 |
| | methyl (2R)-2-methylpentanoate |
| pubchem : | 43607071 |
| | methyl (2S)-2-methylpentanoate |
| pubchem : | 43763754 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |