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| IUPAC name : | 1-phenylethyl butanoate |
| InChI : | InChI=1/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3 |
| InChIKey : | GGKADXREVJTZMF-UHFFFAOYAD |
| SMILES : | CCCC(=O)OC(C)C1=CC=CC=C1 |
| cas number : | 3460-44-4 |
| (EINECS) number : | 222-409-5 |
| fema number : | 2686 |
| coe number : | 2083 |
| jecfa number : | 803 |
| fl. number : | 09.231 |
| molar refractivity : | 56.11 ± 0.3 cm3 |
| parachor : | 466.4 ± 4.0 cm3 |
| index of refraction : | 1.494 ± 0.02 |
| surface tension : | 34.4 ± 3.0 dyne/cm |
| density : | 0.998 ± 0.06 g/cm3 |
| polarizability : | 22.24 ± 0.5 10-24cm3 |
| XlogP : | 3.30 |
| molecular weight : | 192.2542400 |
| formula : | C12 H16 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | 2915.60.0000 |
| fda reg : | 172.515 |
Suppliers :
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| Inoue : | STYRALYL BUTYRATE
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| Penta : | styralyl butyrate
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| Sigma-Aldrich-SAFC : | a-Methylbenzyl butyrate
≥99%, Kosher Odor: earthy; fruity |
organoleptics :
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| odor type : | fruity |
| odor strength : | medium |
odor description : at 100.00 %. | sweet fruity berry juicy earthy floral jasmin |
properties :
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| appearence : | colorless clear oily liquid |
| assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.97000 to 1.01000 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.071 to 8.404
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| refractive index : | 1.47900 to 1.49300 @ 20.00 °C.
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| boiling point : | 83.00 to 84.00 °C. @ 3.00 mm Hg
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| acid value : | 1.00 max. KOH/g
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| flash point : | 229.00 °F. TCC ( 109.44 °C. )
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| logP (o/w) : | 3.34 |
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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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 1.10 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 0.01 (μg/capita/day) |
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| recommendation for styralyl butyrate usage levels up to : |
| | 8.0000 % in the fragrance concentrate.
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| recommendation for styralyl butyrate usage levels up to : |
| | 50.0000 ppm in the flavor.
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safety references :
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| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
| Canada Domestic Sub. List : | Yes |
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| WGK Germany : | 1 |
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| | 1-phenylethyl butanoate
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| (EINECS) number : | 222-409-5 |
| chemidplus : | 003460444 |
| EPA Substance Registry Services : | 3460-44-4 |
references :
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| | 1-phenylethyl butanoate
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| fl. number : | 09.231 |
| jecfa number : | 803 |
| NIST Chemistry WebBook : | 1909850792 |
| pubchem : | 10384378 |
other :
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