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| IUPAC name : | 2-methylpropyl hexanoate |
| InChI : | InChI=1/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3 |
| InChIKey : | UXUPPWPIGVTVQI-UHFFFAOYAE |
| SMILES : | CCCCCC(=O)OCC(C)C |
| (EINECS) number : | 203-332-6 |
| cas number : | 105-79-3 |
| fema number : | 2202 |
| coe number : | 314 |
| jecfa number : | 166 |
| fl. number : | 09.064 |
| molar refractivity : | 50.11 ± 0.3 cm3 |
| parachor : | 452.1 ± 4.0 cm3 |
| index of refraction : | 1.421 ± 0.02 |
| surface tension : | 27.4 ± 3.0 dyne/cm |
| density : | 0.872 ± 0.06 g/cm3 |
| polarizability : | 19.86 ± 0.5 10-24cm3 |
| xlogp : | 3.30 |
| molecular weight : | 172.2646000 |
| formula : | C10 H20 O2 |
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| fda reg : | 172.515 |
h. number : | 2915.90.0000 |
| organoleptics : | |
| odor type : | fruity |
| odor strength : | medium |
odor description :
at 100.00 %. | sweet fruity pineapple green peach tropical |
| taste description³ : | at 10.00 ppm.
Sweet, fruity, pineapple, green, tropical, estry |
| properties : | |
| appearence : | colorless clear liquid |
| assay : | 98.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.85600 - 0.86000 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.123 to 7.156
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| refractive index : | 1.41200 - 1.41600 @ 20.00 °C.
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| boiling point : | 176.00 - 177.00 °C. @ 760.00 mm Hg
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| acid value : | 1.00 max. KOH/g
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| logp : | 3.71 |
| safety : | |
| Oral Toxicity(LD50) : |
Oral-Rat >5000.00 mg/kg (Moreno, 1975b)
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| Dermal Toxicity(LD50) : |
Not determined
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| Maximised Survey-derived Daily Intakes (MSDI) : | 6.10 (μg/capita/day) |
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| flash point ( Deg. F. ) : | 169.00 °F. TCC ( 76.11 °C. )
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| recommendation for isobutyl hexanoate usage levels up to : |
| | 5.0000 % in the fragrance concentrate.
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| recommendation for isobutyl hexanoate usage levels up to : |
| | 10.0000 ppm in the flavor.
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| safety links : | |
| (EINECS) number : | 203-332-6 |
| rtecs : | MO8389000 for 105-79-3 |
| chemidplus : | 000105793 |
| epa-srs : | 105-79-3 |
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| other : | |
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| references : | |
| pubchem : | 150867 |
| NIST Chemistry WebBook : | 1454639518 |
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| reference : | Mosciano, Gerard P&F 24, No. 2, 49, (1999)³ |