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| IUPAC name : | [(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate |
| InChI : | InChI=1/C19H32O2/c1-8-19(7,21-18(20)16(4)5)14-10-13-17(6)12-9-11-15(2)3/h8,11,13,16H,1,9-10,12,14H2,2-7H3/b17-13+ |
| InChIKey : | TXLYSYOKEBFFAC-LGMDPLHJBY |
| SMILES : | CC(C)C(=O)OC(C)(CC\C=C(/C)\CCC=C(C)C)C=C |
| (EINECS) number : | 220-138-7 |
| cas number : | 2639-68-1 |
| molar refractivity : | 91.29 ± 0.3 cm3 |
| parachor : | 761.0 ± 4.0 cm3 |
| index of refraction : | 1.468 ± 0.02 |
| surface tension : | 28.9 ± 3.0 dyne/cm |
| density : | 0.891 ± 0.06 g/cm3 |
| polarizability : | 36.19 ± 0.5 10-24cm3 |
| xlogp : | 5.60 |
| molecular weight : | 292.4561800 |
| formula : | C19 H32 O2 |
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| fda reg : | unspecified |
h. number : | 2915.60.0000 |
| organoleptics : | |
| odor type : | fruity |
| odor strength : | medium |
odor description :
at 100.00 %. | fruity green oily bergamot pear |
| properties : | |
| appearence : | colorless clear liquid |
| assay : | 94.00 - 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.88500 - 0.89500 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.364 to 7.447
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| refractive index : | 1.45800 - 1.46800 @ 20.00 °C.
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| boiling point : | 115.00 °C. @ 0.50 mm Hg
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| boiling point : | 361.00 - 362.00 °C. @ 760.00 mm Hg
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| logp : | 6.75 |
| safety : | |
| most important hazard(s) : |
Xi - Irritant |
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| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| flash point ( Deg. F. ) : | 230.00 °F. TCC ( 110.00 °C. )
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| recommendation for nerolidyl isobutyrate usage levels up to : | | | 10.0000 % in the fragrance concentrate.
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| safety links : | |
| (EINECS) number : | 220-138-7 |
| chemidplus : | 002639681 |
| epa-srs : | 2639-68-1 |
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| other : | |
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| references : | |
| pubchem : | 675291 |
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| synonyms : |
| 2- | methyl propanoic acid 1-ethenyl-1,5,9-trimethyl-4,8-decadienyl ester | | | nerolidol isobutyrate | | | nerolidyl isobutyrate | | 1,5,9- | trimethyl-1-vinyl deca-4,8-dienyl isobutyrate | | 3,7,11- | trimethyl-1,6,10-dodecatrien-3-yl isobutyrate |
| soluble in : |
| | alcohol |
| insoluble in : |
| | water |
| (odor and/or flavor) used in : |
| | aldehydic | | | bergamot | | | floral | | | fruit | | | green | | | pear | | | woody |
| natural occurrence in : |
| not found in nature |
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