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| IUPAC name : | 3-methylbutyl hexanoate |
| InChI : | InChI=1/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3 |
| InChIKey : | XVSZRAWFCDHCBP-UHFFFAOYAS |
| SMILES : | CCCCCC(=O)OCCC(C)C |
| (EINECS) number : | 218-600-8 |
| cas number : | 2198-61-0 |
| beilstein number : | 1760611 |
| fema number : | 2075 |
| coe number : | 320 |
| jecfa number : | 46 |
| fl. number : | 09.070 |
| molar refractivity : | 54.74 ± 0.3 cm3 |
| parachor : | 491.9 ± 4.0 cm3 |
| index of refraction : | 1.425 ± 0.02 |
| surface tension : | 27.9 ± 3.0 dyne/cm |
| density : | 0.870 ± 0.06 g/cm3 |
| polarizability : | 21.70 ± 0.5 10-24cm3 |
| xlogp : | 4.10 |
| molecular weight : | 186.2911800 |
| formula : | C11 H22 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 %. | fruity banana apple pineapple green |
| taste description³ : | at 25.00 ppm.
Fruity, green, pineapple with a waxy nuance |
| substantivity : | 64 Hour(s) |
| properties : | |
| appearence : | colorless clear liquid |
| assay : | 97.00 - 100.00 %
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| Food Chemicals Codex Listed : | Yes |
| specific gravity : | 0.85800 - 0.86300 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.139 to 7.181
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| refractive index : | 1.41800 - 1.42200 @ 20.00 °C.
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| boiling point : | 220.00 - 221.00 °C. @ 760.00 mm Hg
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| boiling point : | 95.00 °C. @ 10.00 mm Hg
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| acid value : | 1.00 max. KOH/g
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| logp : | 4.23 |
| safety : | |
| Oral Toxicity(LD50) : |
Oral-Rat >5.00 gm/kg
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| Dermal Toxicity(LD50) : |
Skin-Rabbit >5.00 gm/kg
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| flash point ( Deg. F. ) : | 185.00 °F. TCC ( 85.00 °C. )
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| recommendation for isoamyl hexanoate usage levels up to : |
| | 8.0000 % in the fragrance concentrate.
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| recommendation for isoamyl hexanoate usage levels up to : |
| | 25.0000 ppm in the flavor.
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| safety links : | |
| (EINECS) number : | 218-600-8 |
| rtecs : | MO8389300 for 2198-61-0 |
| chemidplus : | 002198610 |
| epa-srs : | 2198-61-0 |
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| other : | |
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| references : | |
| pubchem : | 159845 |
| NIST Chemistry WebBook : | 1804259338 |
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| reference : | Mosciano, Gerard P&F 16, No. 2, 49, (1991)³ |