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| Right Click Picture For More Options. (Safari 1.2 (v125) Compatible). |
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| IUPAC name : | 1-(2,6,6-trimethyl-1-cyclohex-2-enyl)hepta-1,6-dien-3-one |
| InChI : | InChI=1/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3 |
| InChIKey : | FXCYGAGBPZQRJE-UHFFFAOYAY |
| SMILES : | CC1=CCCC(C1C=CC(=O)CCC=C)(C)C |
| (EINECS) number : | 201-225-9 |
| cas number : | 79-78-7 |
| beilstein number : | 3133731 |
| fema number : | 2033 |
| coe number : | 2040 |
| jecfa number : | 401 |
| fl. number : | 07.061 |
| molar refractivity : | 75.33 ± 0.3 cm3 |
| parachor : | 601.4 ± 6.0 cm3 |
| index of refraction : | 1.513 ± 0.02 |
| surface tension : | 33.3 ± 3.0 dyne/cm |
| density : | 0.928 ± 0.06 g/cm3 |
| polarizability : | 29.86 ± 0.5 10-24cm3 |
| xlogp : | 3.80 |
| molecular weight : | 232.3611600 |
| formula : | C16 H24 O |
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| IUPAC name : | (1E)-1-(2,6,6-trimethyl-1-cyclohex-2-enyl)hepta-1,6-dien-3-one |
| InChI : | InChI=1/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10+ |
| InChIKey : | FXCYGAGBPZQRJE-ZHACJKMWBO |
| SMILES : | CC1=CCCC(C1\C=C\C(=O)CCC=C)(C)C |
| cas number : | 79-78-7 |
| molar refractivity : | 75.33 ± 0.3 cm3 |
| parachor : | 601.4 ± 6.0 cm3 |
| index of refraction : | 1.513 ± 0.02 |
| surface tension : | 33.3 ± 3.0 dyne/cm |
| density : | 0.928 ± 0.06 g/cm3 |
| polarizability : | 29.86 ± 0.5 10-24cm3 |
| xlogp : | 3.80 |
| molecular weight : | 232.3611600 |
| formula : | C16 H24 O |
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| fda reg : | 172.515 |
h. number : | 2914.23.0000 |
| organoleptics : | |
| odor type : | fruity |
| odor strength : | medium , recommend smelling in a 10.00 % solution or less |
odor description : at 10.00 % in dipropylene glycol. | fruity floral woody tropical pineapple waxy |
| taste description³ : | at 2.00 ppm. Floral, sweet, fruity, woody and orris-like nuance |
| substantivity : | 84 Hour(s) |
| properties : | |
| appearence : | colorless to yellow clear liquid |
| assay : | 90.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.92600 - 0.93400 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.705 to 7.772
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| specific gravity : | 0.92700 - 0.93500 @ 20.00 °C.
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| pounds per gallon - calc. : | 7.723 to 7.789
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| refractive index : | 1.50200 - 1.50900 @ 20.00 °C.
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| boiling point : | 102.00 - 104.00 °C. @ 0.15 mm Hg
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| boiling point : | 264.00 - 265.00 °C. @ 760.00 mm Hg
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| logp : | 5.14 |
| safety : | |
| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Skin-Rabbit >5.00 gm/kg
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| flash point ( Deg. F. ) : | > 212.00 °F. TCC ( > 100.00 °C. )
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| IFRA purity specification : | < 0.1% free allyl alcohol |
| recommendation for tropical ionone usage levels up to : |
| | 10.0000 % in the fragrance concentrate.
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| recommendation for tropical ionone usage levels up to : |
| | 4.0000 ppm in the flavor.
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| safety links : | |
| (EINECS) number : | 201-225-9 |
| rtecs : | MI5550000 for 79-78-7 |
| chemidplus : | 79-78-7 |
| epa-srs : | 79-78-7 |
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| chemidplus : | 000079787 |
| epa-srs : | 79-78-7 |
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| ifra : | ifra - ( Found under : Allyl esters ) |
| other : | |
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| references : | |
| pubchem : | 29225566 |
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| pubchem : | 149586 |
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| reference : | Mosciano, Gerard P&F 17, No. 1, 41, (1992)³ |