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| IUPAC name : | 2-phenylethyl 2,2-dimethylpropanoate |
| InChI : | InChI=1/C13H18O2/c1-13(2,3)12(14)15-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3 |
| InChIKey : | DPVYDTACPLLHCF-UHFFFAOYAH |
| SMILES : | CC(C)(C)C(=O)OCCC1=CC=CC=C1 |
| cas number : | 67662-96-8 |
| (EINECS) number : | 266-841-2 |
| molar refractivity : | 60.70 ± 0.3 cm3 |
| parachor : | 502.6 ± 4.0 cm3 |
| index of refraction : | 1.494 ± 0.02 |
| surface tension : | 33.8 ± 3.0 dyne/cm |
| density : | 0.990 ± 0.06 g/cm3 |
| polarizability : | 24.06 ± 0.5 10-24cm3 |
| XlogP : | 2.90 |
| molecular weight : | 206.2808200 (IUPAC) |
| formula : | C13 H18 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | 2915.60.9000 |
| fda reg : | unspecified |
Suppliers :
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| Berje : | Phenyl Ethyl Pivilate
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| Grau Aromatics : | PHENYLETHYL-PIVALATE
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| Inoue : | PHENETHYL PIVALATE
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| Penta : | centifolyl
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| Penta : | phenyl ethyl pivalate
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| Vigon : | Centifolyl Phenyl Ethyl Pivalate
Odor: ROSY, SPICY, TENACIOUS |
| Vigon : | PIVAROSE
same as Centifolyl Odor: FLORAL, TEA-LIKE, ROSE |
organoleptics :
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| odor type : | floral |
| odor strength : | medium |
odor description :¹ at 100.00 %. | rose spice rhodinol geranium blueberry |
| odor sample from : | Nickstadt Moeller, Inc. |
| substantivity : | 40 Hour(s) |
properties :
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| appearence : | colorless clear liquid |
| assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.96800 to 0.97500 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.055 to 8.113
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| refractive index : | 1.48000 to 1.48200 @ 20.00 °C.
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| boiling point : | 100.00 °C. @ 5.00 mm Hg
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| flash point : | > 200.00 °F. TCC ( > 93.33 °C. )
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| logP (o/w) : | 3.53 |
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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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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| recommendation for phenethyl pivalate usage levels up to : |
| | 8.0000 % in the fragrance concentrate.
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| recommendation for phenethyl pivalate 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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| | 2-phenylethyl 2,2-dimethylpropanoate
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| (EINECS) number : | 266-841-2 |
| chemidplus : | 067662968 |
| EPA Substance Registry Services : | 67662-96-8 |
references :
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| | 2-phenylethyl 2,2-dimethylpropanoate
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| NIST Chemistry WebBook : | 67662968 |
| pubchem : | 682953 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1985)¹ |
| CosIng : | cosmetic data |