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| IUPAC name : | [(2Z)-3,7-dimethylocta-2,6-dienyl] butanoate |
| InChI : | InChI=1/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10- |
| InChIKey : | ZSBOMYJPSRFZAL-RAXLEYEMBV |
| SMILES : | CCCC(=O)OC\C=C(\C)/CCC=C(C)C |
| (EINECS) number : | 213-660-1 |
| cas number : | 999-40-6 |
| fema number : | 2774 |
| coe number : | 505 |
| jecfa number : | 67 |
| fl. number : | 09.167 |
| molar refractivity : | 68.48 ± 0.3 cm3 |
| parachor : | 580.6 ± 4.0 cm3 |
| index of refraction : | 1.460 ± 0.02 |
| surface tension : | 29.1 ± 3.0 dyne/cm |
| density : | 0.897 ± 0.06 g/cm3 |
| polarizability : | 27.14 ± 0.5 10-24cm3 |
| xlogp : | 4.10 |
| molecular weight : | 224.3391600 |
| formula : | C14 H24 O2 |
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| fda reg : | 172.515 |
h. number : | 2915.60.0000 |
| organoleptics : | |
| odor type : | green |
| odor strength : | medium |
odor description :
at 100.00 %. | green waxy oily fatty sweet leaf orange |
| taste description³ : | at 20.00 ppm.
Green, fruity, fatty, floral, berry with some tropical nuances |
| properties : | |
| appearence : | colorless clear liquid |
| assay : | 90.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.89800 @ 25.00 °C.
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| refractive index : | 1.45900 @ 20.00 °C.
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| boiling point : | 240.00 °C. @ 760.00 mm Hg
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| logp : | 5.17 |
| safety : | |
| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| Maximised Survey-derived Daily Intakes (MSDI) : | 0.35 (μg/capita/day) |
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| flash point ( Deg. F. ) : | > 230.00 °F. TCC ( > 110.00 °C. )
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| recommendation for neryl butyrate usage levels up to : | | | 10.0000 % in the fragrance concentrate.
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| recommendation for neryl butyrate usage levels up to : | | | 20.0000 ppm in the flavor.
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| safety links : | |
| (EINECS) number : | 213-660-1 |
| chemidplus : | 000999406 |
| epa-srs : | 999-40-6 |
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| other : | |
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| references : | |
| pubchem : | 197514 |
| NIST Chemistry WebBook : | 348095817 |
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| reference : | Mosciano, Gerard P&F 18, No. 3, 53, (1993)³ |
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| synonyms : |
| | butanoic acid (2Z)-3,7-dimethyl-2,6-octadienyl ester | | (Z)- | butanoic acid 3,7-dimethyl-2,6-octadienyl ester | | (Z)- | butyric acid 3,7-dimethyl-2,6-octadienyl ester | | (Z)-3,7- | dimethyl-2,6-octadien-1-yl butanoate | | cis-3,7- | dimethyl-2,6-octadien-1-yl butanoate | | (Z)-3,7- | dimethyl-2,6-octadienyl butyrate | | (Z)- | geranyl butyrate | | (Z)- | neryl butanoate | | cis- | neryl butanoate | | | neryl butyrate | | (Z)- | neryl butyrate | | cis- | neryl butyrate |
| soluble in : |
| | alcohol | | | dipropylene glycol |
| insoluble in : |
| | water |
| (odor and/or flavor) used in : |
| | apple | | | avocado | | | blueberry | | | chocolate cocoa | | | grape | | | green | | | neroli | | | pear |
| natural occurrence in : |
| not found in nature |
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