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| IUPAC name : | ethyl 3,5,5-trimethylhexanoate |
| InChI : | InChI=1/C11H22O2/c1-6-13-10(12)7-9(2)8-11(3,4)5/h9H,6-8H2,1-5H3 |
| InChIKey : | NMZMQQBBZRGLPJ-UHFFFAOYAO |
| SMILES : | CCOC(=O)CC(C)CC(C)(C)C |
| (EINECS) number : | 266-959-4 |
| cas number : | 67707-75-9 |
| molar refractivity : | 54.70 ± 0.3 cm3 |
| parachor : | 486.9 ± 4.0 cm3 |
| index of refraction : | 1.424 ± 0.02 |
| surface tension : | 26.8 ± 3.0 dyne/cm |
| density : | 0.870 ± 0.06 g/cm3 |
| polarizability : | 21.68 ± 0.5 10-24cm3 |
| xlogp : | 4.20 |
| molecular weight : | 186.2911800 |
| formula : | C11 H22 O2 |
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| fda reg : | unspecified |
h. number : | unspecified |
| organoleptics : | |
| odor type : | fruity |
| odor strength : | medium |
odor description :
at 100.00 %. | fruity green apple wine yeast floral |
| substantivity : | 8 Hour(s) |
| properties : | |
| appearence : | colorless clear liquid |
| assay : | 95.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.86000 @ 25.00 °C.
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| refractive index : | 1.41800 - 1.42200 @ 20.00 °C.
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| boiling point : | 83.00 - 85.00 °C. @ 16.00 mm Hg
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| logp : | 3.88 |
| safety : | |
| Oral Toxicity(LD50) : |
Oral-Mouse 5.20 gm/kg
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| Dermal Toxicity(LD50) : |
Not determined
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| flash point ( Deg. F. ) : | 167.00 °F. TCC ( 75.00 °C. )
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| recommendation for ethyl 3,5,5-trimethyl hexanoate usage levels up to : | | | 5.0000 % in the fragrance concentrate.
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| recommendation for ethyl 3,5,5-trimethyl hexanoate usage levels up to : | | | not for flavor use.
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| safety links : | |
| (EINECS) number : | 266-959-4 |
| chemidplus : | 067707759 |
| epa-srs : | 67707-75-9 |
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| other : | |
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| references : | |
| pubchem : | 3751465 |
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| synonyms : |
| | ethyl 3,5,5-trimethyl hexanoate | | | melusat | | 3,3,5- | trimethyl ethyl caproate | | 3,3,5- | trimethyl ethyl hexanoate | | 3,5,5- | trimethyl hexanoic acid ethyl ester |
| soluble in : |
| | alcohol |
| insoluble in : |
| | water |
| stability : |
| | most media |
| (odor and/or flavor) used in : |
| | apple | | | floral | | | fruit | | | green | | | yeast |
| natural occurrence in : |
| not found in nature |
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