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| IUPAC name : | 2-cyclohexyl-1,6-heptadien-3-one |
| InChI : | InChI=1/C13H20O/c1-3-4-10-13(14)11(2)12-8-6-5-7-9-12/h3,12H,1-2,4-10H2 |
| InChIKey : | WJWBVJLPGOYBGM-UHFFFAOYAS |
| SMILES : | O=C(CCC=C)C(=C)C1CCCCC1 |
| cas number : | 313973-37-4 |
| % from : | 10.00% |
| molar refractivity : | 59.33 ± 0.3 cm3 |
| parachor : | 498.8 ± 6.0 cm3 |
| index of refraction : | 1.475 ± 0.02 |
| surface tension : | 31.7 ± 3.0 dyne/cm |
| density : | 0.914 ± 0.06 g/cm3 |
| polarizability : | 23.52 ± 0.5 10-24cm3 |
| molecular weight : | 192.2973000 (IUPAC) (PT) (112) |
| formula : | C13 H20 O |
| NMR Predictor : | Predict |
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| IUPAC name : | 3-(3-hydroxypropoxy)propan-1-ol |
| InChI : | InChI=1/C6H14O3/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2 |
| InChIKey : | SZXQTJUDPRGNJN-UHFFFAOYAD |
| SMILES : | C(CO)COCCCO |
| cas number : | 25265-71-8 |
| % from : | 90.00% |
| (EINECS) number : | 246-770-3 |
| molar refractivity : | 35.66 ± 0.3 cm3 |
| parachor : | 323.9 ± 4.0 cm3 |
| index of refraction : | 1.450 ± 0.02 |
| surface tension : | 39.8 ± 3.0 dyne/cm |
| density : | 1.040 ± 0.06 g/cm3 |
| polarizability : | 13.74 ± 0.5 10-24cm3 |
| XlogP : | -0.70 |
| molecular weight : | 134.1735600 (IUPAC) (PT) (112) |
| formula : | C6 H14 O3 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Givaudan : | Pharaone
10%/DPG Odor: Green, Pineapple, Fruity, Herbaceous Pharaone 10% is extremely powerful and diffusive . It gives freshness and lift to the top and mid notes. Pharaone 10% has a new fruity green, natural aspect which adds value to both consumer products and fine fragrance creation. It is suitable in all kind of accords, especially citrus, floral, fruity, green, woody, agrestic and fougère. |
| Vigon : | Pharaone
10% DPG Odor: Green, Pineapple, Fruity, Herbaceous |
organoleptics :
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| odor type : | green |
| odor strength : | high , recommend smelling in a 10.00 % solution or less |
odor description: at 10.00 % in dipropylene glycol. | green pineapple fruity undecatriene galbanum |
| substantivity : | 196 Hour(s) |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 10.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| vapor pressure : | 0.02400 mm/Hg @ 20.00 °C. |
| flash point : | 234.00 °F. TCC ( 112.22 °C. )
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| logP (o/w) : | 3.52 |
safety :
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| most important hazard(s) : | Xi N - Irritant, Dangerous for the environment. |
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R 38 - Irritating to skin. R 41 - Risk of serious damage to eyes. R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. S 02 - Keep out of the reach of children. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 39 - Wear eye/face protection. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
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| Oral Toxicity(LD50) : | |
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Not determined
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| Dermal Toxicity(LD50) : | |
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Not determined
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| Inhalation Toxicity(LC50) : | |
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Not determined
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safety in use :
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| Category : | fragrance agents |
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| recommendation for pineapple heptadienone 10% fragrance usage levels up to : |
| | 2.5000 % in the fragrance concentrate.
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| recommendation for pineapple heptadienone 10% flavor usage levels up to : |
| | not for flavor use.
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safety references :
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| EPI System : | view |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 3082 |
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| WGK Germany : | 2 |
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| | 2-cyclohexyl-1,6-heptadien-3-one |
| chemidplus : | 313973374 |
| EPA Substance Registry Services : | 313973-37-4 |
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| | 3-(3-hydroxypropoxy)propan-1-ol |
| (EINECS) number : | 246-770-3 |
| RTECS : | UB8765000 for cas# 25265-71-8 |
| chemidplus : | 025265718 |
| EPA Substance Registry Services : | 25265-71-8 |
references :
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| | 2-cyclohexyl-1,6-heptadien-3-one |
| pubchem : | 3820690 |
| | 3-(3-hydroxypropoxy)propan-1-ol |
| NIST Chemistry WebBook : | 64881945 |
| pubchem : | 174790 |
other :
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