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| IUPAC name : | hexyl octanoate |
| InChI : | InChI=1/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3 |
| InChIKey : | PBGWNXWNCSSXCO-UHFFFAOYAN |
| SMILES : | CCCCCCCC(=O)OCCCCCC |
| (EINECS) number : | 214-247-9 |
| cas number : | 1117-55-1 |
| beilstein number : | 1769635 |
| fema number : | 2575 |
| coe number : | 394 |
| jecfa number : | 175 |
| fl. number : | 09.113 |
| molar refractivity : | 68.68 ± 0.3 cm3 |
| parachor : | 613.8 ± 4.0 cm3 |
| index of refraction : | 1.435 ± 0.02 |
| surface tension : | 29.6 ± 3.0 dyne/cm |
| density : | 0.867 ± 0.06 g/cm3 |
| polarizability : | 27.22 ± 0.5 10-24cm3 |
| xlogp : | 5.80 |
| molecular weight : | 228.3709200 |
| formula : | C14 H28 O2 |
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| fda reg : | 172.515 |
h. number : | unspecified |
| organoleptics : | |
| odor type : | green |
| odor strength : | medium |
odor description :
at 100.00 %. | fruity green waxy berry apple ester |
| taste description³ : | at 30.00 ppm.
Green, apple, fruity, berry with fresh waxy nuances |
| properties : | |
| appearence : | colorless clear liquid |
| assay : | 97.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.86000 @ 25.00 °C.
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| melting point : | -31.00 °C. @ 760.00 mm Hg
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| boiling point : | 307.00 °C. @ 760.00 mm Hg
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| acid value : | 2.00 max. KOH/g
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| logp : | 5.78 |
| 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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| Maximised Survey-derived Daily Intakes (MSDI) : | 1.30 (μg/capita/day) |
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| flash point ( Deg. F. ) : | > 230.00 °F. TCC ( > 110.00 °C. )
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| recommendation for hexyl octanoate usage levels up to : |
| | 4.0000 % in the fragrance concentrate.
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| recommendation for hexyl octanoate usage levels up to : |
| | 30.0000 ppm in the flavor.
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| safety links : | |
| (EINECS) number : | 214-247-9 |
| rtecs : | RH0763500 for 1117-55-1 |
| chemidplus : | 001117551 |
| epa-srs : | 1117-55-1 |
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| other : | |
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| references : | |
| pubchem : | 157513 |
| NIST Chemistry WebBook : | 932336888 |
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| reference : | Mosciano, Gerard P&F 15, No. 2, 69, (1990)³ |