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| IUPAC name : | (Z)-4-phenylbut-3-ene-1,2,3-triol |
| InChI : | InChI=1/C10H12O3/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-6,10-13H,7H2/b9-6- |
| InChIKey : | FSDPQZPRLPFVLK-TWGQIWQCBG |
| SMILES : | C1=CC=C(C=C1)/C=C(/C(CO)O)\O |
| cas number : | 1319-88-6 |
| (EINECS) number : | 215-294-8 |
| fema number : | 2129 |
| coe number : | 36 |
| jecfa number : | 838 |
| fl. number : | 06.002 |
| molar refractivity : | 51.18 ± 0.3 cm3 |
| parachor : | 393.7 ± 4.0 cm3 |
| index of refraction : | 1.654 ± 0.02 |
| surface tension : | 63.2 ± 3.0 dyne/cm |
| density : | 1.290 ± 0.06 g/cm3 |
| polarizability : | 20.28 ± 0.5 10-24cm3 |
| XlogP : | 0.80 |
| XlogP3-AA : | 0.50 |
| molecular weight : | 180.2004800 (IUPAC) |
| formula : | C10 H12 O3 |
| NMR Predictor : | Predict |
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| export tariff code : | 2911.00.5000 |
| fda reg : | 172.515 |
Suppliers :
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| Apple : | Benzaldehyde glycrol acetal
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| Fleurchem : | benzaldehyde glyceral acetal
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| Givaudan : | Benzaldehyde glyceryl acetal
≥85%, Kosher Odor: Bitter Almond. |
| Inoue : | BENZALDEHYDE GLYCERYL ACETAL
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| Penta : | benzaldehyde glycryl acetal
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| Ungerer : | Benzaldehyde Glycerl Acetal
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| Vigon : | Benzyl Glyceryl Acetal
Odor: MILD ALMOND |
organoleptics :
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| odor type : | fruity |
| odor strength : | medium |
odor description :¹ at 100.00 %. | cherry bitter almond sweet |
| odor sample from : | Nickstadt Moeller, Inc. |
| substantivity : | 8 Hour(s) |
properties :
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| appearence : | colorless to pale yellow clear oily liquid |
| assay : | 98.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | Yes |
| specific gravity : | 1.18100 to 1.19300 @ 25.00 °C.
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| pounds per gallon - calc. : | 9.827 to 9.927
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| refractive index : | 1.53200 to 1.54200 @ 20.00 °C.
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| boiling point : | 185.00 °C. @ 20.00 mm Hg
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| boiling point : | 143.00 to 144.00 °C. @ 2.00 mm Hg
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| acid value : | 2.00 max. KOH/g
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| flash point : | 212.00 °F. TCC ( 100.00 °C. )
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| logP (o/w) : | 1.98 |
safety :
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| Human experience : | 4 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : |
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Oral-Rat 3749.00 mg/kg (Levenstein, 1974g)
Oral-Rat 2750.00 mg/kg (Moreno, 1980k)
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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) : | 13.00 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 300.00 (μg/capita/day) |
| Structure Class : | I |
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| recommendation for benzaldehyde glycrol acetal usage levels up to : |
| | 8.0000 % in the fragrance concentrate.
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| recommendation for benzaldehyde glycrol acetal usage levels up to : |
| | 250.0000 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 |
| EPA Chem. Sub. Inventory : | Yes |
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| | (Z)-4-phenylbut-3-ene-1,2,3-triol
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| (EINECS) number : | 215-294-8 |
| chemidplus : | 001319886 |
| EPA Substance Registry Services : | 1319-88-6 |
references :
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| | (Z)-4-phenylbut-3-ene-1,2,3-triol
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| fl. number : | 06.002 |
| jecfa number : | 838 |
| pubchem : | 203722 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1987)¹ |
| CosIng : | cosmetic data |
| FDA Everything Added to Food in the United States (EAFUS) | View |