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| IUPAC name : | 2-methylbutyl 2-methylbutanoate |
| InChI : | InChI=1/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3 |
| InChIKey : | PVYFCGRBIREQLL-UHFFFAOYAL |
| SMILES : | CCC(C)COC(=O)C(C)CC |
| cas number : | 2445-78-5 |
| % from : | 90.00% to 95.00% |
| (EINECS) number : | 219-497-2 |
| fema number : | 3359 |
| coe number : | 10773 |
| jecfa number : | 212 |
| fl. number : | 09.516 |
| molar refractivity : | 50.06 ± 0.3 cm3 |
| parachor : | 449.5 ± 4.0 cm3 |
| index of refraction : | 1.420 ± 0.02 |
| surface tension : | 26.6 ± 3.0 dyne/cm |
| density : | 0.870 ± 0.06 g/cm3 |
| polarizability : | 19.84 ± 0.5 10-24cm3 |
| XlogP : | 3.00 |
| molecular weight : | 172.2646000 |
| formula : | C10 H20 O2 |
| NMR Predictor : | Predict |
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| IUPAC name : | 2-methylbutyl 3-methylbutanoate |
| InChI : | InChI=1/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3 |
| InChIKey : | CYGPPWVXOWCHJB-UHFFFAOYAG |
| SMILES : | CCC(C)COC(=O)CC(C)C |
| cas number : | 2445-77-4 |
| % from : | 5.00% to 10.00% |
| (EINECS) number : | 219-496-7 |
| fema number : | 3506 |
| coe number : | 10772 |
| jecfa number : | 204 |
| fl. number : | 09.531 |
| molar refractivity : | 50.06 ± 0.3 cm3 |
| parachor : | 449.5 ± 4.0 cm3 |
| index of refraction : | 1.420 ± 0.02 |
| surface tension : | 26.6 ± 3.0 dyne/cm |
| density : | 0.870 ± 0.06 g/cm3 |
| polarizability : | 19.84 ± 0.5 10-24cm3 |
| XlogP : | 3.20 |
| molecular weight : | 172.2646000 |
| formula : | C10 H20 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | 2915.60.0000 |
| fda reg : | unspecified |
Suppliers :
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| Apple : | 2-Methylbutyl 2-methylbutyrate
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| Cargill - Alfrebro : | 2-METHYLBUTYL-D-2-METHYLBUTYRATE (EU NAT)
natural, Kosher |
| Grau Aromatics : | METHYL-2-BUTYL-2-METHYLBUTYRATE
NI, Kosher |
| Inoue : | 2-METHYL BUTYL 2-METHYL BUTYRATE
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| Mane : | 2-methyl butyl 2-methyl butyrate
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| Penta : | 2-methyl butyl 2-methyl butyrate
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| Sigma-Aldrich-SAFC : | 2-Methylbutyl 2-methylbutyrate
≥90%, Kosher, FG Odor: apple |
| Sigma-Aldrich-SAFC : | 2-Methylbutyl 2-methylbutyrate
natural Odor: apple |
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. | sweet fruity ester berry green waxy apple |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 90.00 to 100.00 %
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| additional assay information : | 2-methylbutyl isovalerate 5% - 10% |
| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.84700 to 0.85600 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.048 to 7.123
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| refractive index : | 1.40100 to 1.42000 @ 20.00 °C.
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| boiling point : | 70.00 to 72.00 °C. @ 11.00 mm Hg
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| boiling point : | 184.00 to 187.00 °C. @ 760.00 mm Hg
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| flash point : | 153.00 °F. TCC ( 67.22 °C. )
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| logP (o/w) : | 3.53 |
safety :
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| most important hazard(s) : | N - Dangerous for the environment. |
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R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 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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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) : | 3.00 (μg/capita/day) |
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| recommendation for 2-methyl butyl 2-methyl butyrate usage levels up to : |
| | 5.0000 % in the fragrance concentrate.
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| recommendation for 2-methyl butyl 2-methyl butyrate 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 |
| WISER : | UN 3082 |
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| WGK Germany : | 3 |
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| | 2-methylbutyl 2-methylbutanoate
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| (EINECS) number : | 219-497-2 |
| chemidplus : | 002445785 |
| EPA Substance Registry Services : | 2445-78-5 |
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| | 2-methylbutyl 3-methylbutanoate
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| (EINECS) number : | 219-496-7 |
| chemidplus : | 002445774 |
| EPA Substance Registry Services : | 2445-77-4 |
references :
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| | 2-methylbutyl 2-methylbutanoate
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| fl. number : | 09.516 |
| jecfa number : | 212 |
| NIST Chemistry WebBook : | 3891878471 |
| pubchem : | 160323 |
| | 2-methylbutyl 3-methylbutanoate
|
| fl. number : | 09.531 |
| jecfa number : | 204 |
| NIST Chemistry WebBook : | 3172172428 |
| pubchem : | 203858 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |