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| IUPAC name : | 3-phenylprop-2-enyl butanoate |
| InChI : | InChI=1/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3 |
| InChIKey : | YZYPQKZWNXANRB-UHFFFAOYAZ |
| SMILES : | CCCC(=O)OCC=CC1=CC=CC=C1 |
| cas number : | 103-61-7 |
| (EINECS) number : | 203-128-7 |
| fema number : | 2296 |
| coe number : | 279 |
| jecfa number : | 652 |
| fl. number : | 09.053 |
| molar refractivity : | 62.44 ± 0.3 cm3 |
| parachor : | 494.1 ± 4.0 cm3 |
| index of refraction : | 1.537 ± 0.02 |
| surface tension : | 37.3 ± 3.0 dyne/cm |
| density : | 1.021 ± 0.06 g/cm3 |
| polarizability : | 24.75 ± 0.5 10-24cm3 |
| XlogP : | 3.40 |
| molecular weight : | 204.2649400 (IUPAC) |
| formula : | C13 H16 O2 |
| NMR Predictor : | Predict |
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| IUPAC name : | [(E)-3-phenylprop-2-enyl] butanoate |
| InChI : | InChI=1/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+ |
| InChIKey : | YZYPQKZWNXANRB-UXBLZVDNBR |
| SMILES : | CCCC(=O)OC\C=C\C1=CC=CC=C1 |
| cas number : | 78761-39-4 |
| fema number : | 2296 |
| coe number : | 279 |
| molar refractivity : | 62.44 ± 0.3 cm3 |
| parachor : | 494.1 ± 4.0 cm3 |
| index of refraction : | 1.537 ± 0.02 |
| surface tension : | 37.3 ± 3.0 dyne/cm |
| density : | 1.021 ± 0.06 g/cm3 |
| polarizability : | 24.75 ± 0.5 10-24cm3 |
| XlogP : | 3.40 |
| molecular weight : | 204.2649400 (IUPAC) |
| formula : | C13 H16 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | 2915.60.0000 |
| fda reg : | 172.515 |
Suppliers :
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| Grau Aromatics : | CINNAMYL-BUTYRATE
FCC, NI, Kosher |
| Inoue : | CINNAMYL BUTYRATE
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| Penta : | cinnamyl butyrate
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| Vigon : | Cinnamyl Butyrate
Odor: FRUITY, BALSAMIC ODOR WITH A SLIGHT FLORAL BACKGROUND. |
organoleptics :
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| odor type : | balsamic |
| odor strength : | medium |
odor description :¹ at 100.00 %. | soft fruity winey cognac cinnamyl balsamic |
| odor sample from : | Fritzsche Dodge & Olcott, Inc. |
| substantivity : | 400 Hour(s) |
properties :
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| appearence : | pale yellow clear liquid |
| assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | Yes |
| specific gravity : | 1.01000 to 1.01700 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.404 to 8.462
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| specific gravity : | 1.01000 to 1.02000 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.404 to 8.487
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| refractive index : | 1.52500 to 1.52800 @ 20.00 °C.
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| refractive index : | 1.52500 to 1.53000 @ 20.00 °C.
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| boiling point : | 300.00 °C. @ 760.00 mm Hg
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| boiling point : | 174.00 °C. @ 20.00 mm Hg
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| acid value : | 1.00 max. KOH/g
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| flash point : | > 230.00 °F. TCC ( > 110.00 °C. )
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| logP (o/w) : | 3.68 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 36/37/38 - Irritating to eyes, respiratory system, and skin. 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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| Human experience : | 4 % solution: no irritation or sensitization. |
| 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) : | 2.60 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 2.00 (μg/capita/day) |
| Structure Class : | I |
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| recommendation for cinnamyl butyrate usage levels up to : |
| | 8.0000 % in the fragrance concentrate.
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| recommendation for cinnamyl butyrate usage levels up to : |
| | 15.0000 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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| WGK Germany : | 2 |
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| | 3-phenylprop-2-enyl butanoate
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| (EINECS) number : | 203-128-7 |
| RTECS : | ES8815000 for 103-61-7 |
| chemidplus : | 103-61-7 |
| EPA Substance Registry Services : | 103-61-7 |
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| | [(E)-3-phenylprop-2-enyl] butanoate
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| RTECS : | ES8815000 for 78761-39-4 |
| chemidplus : | 000103617 |
| EPA Substance Registry Services : | 78761-39-4 |
| dtp/nci : | 30528 |
references :
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| | 3-phenylprop-2-enyl butanoate
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| fl. number : | 09.053 |
| jecfa number : | 652 |
| pubchem : | 29226484 |
| | [(E)-3-phenylprop-2-enyl] butanoate
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| NIST Chemistry WebBook : | 2508860821 |
| pubchem : | 150746 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1986)¹ |
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |