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| IUPAC name : | 3-(4-ethylphenyl)-2,2-dimethylpropanal |
| InChI : | InChI=1/C13H18O/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14/h5-8,10H,4,9H2,1-3H3 |
| InChIKey : | JFTSYAALCNQOKO-UHFFFAOYAC |
| SMILES : | CCC1=CC=C(C=C1)CC(C)(C)C=O |
| cas number : | 67634-15-5 |
| (EINECS) number : | 266-819-2 |
| molar refractivity : | 59.40 ± 0.3 cm3 |
| parachor : | 483.7 ± 4.0 cm3 |
| index of refraction : | 1.500 ± 0.02 |
| surface tension : | 32.9 ± 3.0 dyne/cm |
| density : | 0.942 ± 0.06 g/cm3 |
| polarizability : | 23.54 ± 0.5 10-24cm3 |
| XlogP : | 3.40 |
| XlogP3-AA : | 3.30 |
| molecular weight : | 190.2814200 (IUPAC) |
| formula : | C13 H18 O |
| NMR Predictor : | Predict |
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| IUPAC name : | 3-(2-ethylphenyl)-2,2-dimethylpropanal |
| InChI : | InChI=1/C13H18O/c1-4-11-7-5-6-8-12(11)9-13(2,3)10-14/h5-8,10H,4,9H2,1-3H3 |
| InChIKey : | ITJHALDCYCTNNJ-UHFFFAOYAK |
| SMILES : | CCC1=CC=CC=C1CC(C)(C)C=O |
| cas number : | 67634-14-4 |
| (EINECS) number : | 266-818-7 |
| molar refractivity : | 59.40 ± 0.3 cm3 |
| parachor : | 483.7 ± 4.0 cm3 |
| index of refraction : | 1.500 ± 0.02 |
| surface tension : | 32.9 ± 3.0 dyne/cm |
| density : | 0.942 ± 0.06 g/cm3 |
| polarizability : | 23.54 ± 0.5 10-24cm3 |
| XlogP : | 3.40 |
| XlogP3 : | 3.50 |
| molecular weight : | 190.2814200 (IUPAC) |
| formula : | C13 H18 O |
| NMR Predictor : | Predict |
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| export tariff code : | 2906.19.0000 |
| fda reg : | unspecified |
Suppliers :
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| IFF : | Floralozone
≥97% (sum of isomers) Odor: Powerful, clean, green, fresh air tone reminiscent of ocean breezes. |
| John D. Walsh : | Floralozone
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| Moellhausen : | floralozonex
95% min. nature identical kosher Odor: powerful, clean, fresh air, ocean note |
| Penta : | floralozone
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| Symrise : | Florazon
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| Vigon : | Florazon
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organoleptics :
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| odor type : | marine |
| odor strength : | medium , recommend smelling in a 10.00 % solution or less |
odor description :¹ at 10.00 % in dipropylene glycol. | ozone clean fresh green marine |
| odor sample from : | International Flavors & Fragrances Inc. |
| substantivity : | 80 Hour(s) |
properties :
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| appearence : | colorless clear liquid |
| assay : | 94.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.95000 to 0.95800 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.905 to 7.972
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| specific gravity : | 0.95100 to 0.95900 @ 20.00 °C.
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| pounds per gallon - calc. : | 7.922 to 7.989
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| refractive index : | 1.50400 to 1.50900 @ 20.00 °C.
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| flash point : | > 212.00 °F. TCC ( > 100.00 °C. )
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| logP (o/w) : | 3.60 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36 - Wear suitable protective clothing.
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| Oral Toxicity(LD50) : |
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Oral-Rat 5000.00 mg/kg Food and Chemical Toxicology. Vol. 26, Pg. 307, 1988.
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| Dermal Toxicity(LD50) : |
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Skin-Rabbit >5000.00 mg/kg Food and Chemical Toxicology. Vol. 26, Pg. 307, 1988.
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| Inhalation Toxicity(LC50) : |
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Not determined
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safety in use :
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| recommendation for ozone propanal usage levels up to : |
| | 10.0000 % in the fragrance concentrate.
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| recommendation for ozone propanal usage levels up to : |
| | not for flavor use.
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safety references :
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| EPI System : | view |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| WGK Germany : | 2 |
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| | 3-(4-ethylphenyl)-2,2-dimethylpropanal
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| (EINECS) number : | 266-819-2 |
| chemidplus : | 067634155 |
| EPA Substance Registry Services : | 67634-15-5 |
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| | 3-(2-ethylphenyl)-2,2-dimethylpropanal
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| (EINECS) number : | 266-818-7 |
| chemidplus : | 067634144 |
| EPA Substance Registry Services : | 67634-14-4 |
references :
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| | 3-(4-ethylphenyl)-2,2-dimethylpropanal
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| NIST Chemistry WebBook : | 2736369355 |
| pubchem : | 682950 |
| | 3-(2-ethylphenyl)-2,2-dimethylpropanal
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| pubchem : | 682949 |
Cosmetics :
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| Cosmetic uses : |
masking agents
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1983)¹ |
| CosIng : | cosmetic data |