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| IUPAC name : | 3-phenylprop-2-enyl 3-phenylprop-2-enoate |
| InChI : | InChI=1/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2 |
| InChIKey : | NQBWNECTZUOWID-UHFFFAOYAL |
| SMILES : | C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2 |
| cas number : | 122-69-0 |
| (EINECS) number : | 204-566-1 |
| fema number : | 2298 |
| coe number : | 332 |
| jecfa number : | 673 |
| fl. number : | 09.739 |
| molar refractivity : | 84.01 ± 0.3 cm3 |
| parachor : | 613.0 ± 4.0 cm3 |
| index of refraction : | 1.631 ± 0.02 |
| surface tension : | 45.7 ± 3.0 dyne/cm |
| density : | 1.121 ± 0.06 g/cm3 |
| polarizability : | 33.30 ± 0.5 10-24cm3 |
| XlogP : | 4.50 |
| molecular weight : | 264.3184400 (IUPAC) |
| formula : | C18 H16 O2 |
| NMR Predictor : | Predict |
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| IUPAC name : | [(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate |
| InChI : | InChI=1/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7+,14-13+ |
| InChIKey : | NQBWNECTZUOWID-MZXMXVKLBN |
| SMILES : | C1=CC=C(C=C1)\C=C\COC(=O)\C=C\C2=CC=CC=C2 |
| cas number : | 122-69-0 (E) |
| molar refractivity : | 84.01 ± 0.3 cm3 |
| parachor : | 613.0 ± 4.0 cm3 |
| index of refraction : | 1.631 ± 0.02 |
| surface tension : | 45.7 ± 3.0 dyne/cm |
| density : | 1.121 ± 0.06 g/cm3 |
| polarizability : | 33.30 ± 0.5 10-24cm3 |
| XlogP : | 4.50 |
| molecular weight : | 264.3184400 (IUPAC) |
| formula : | C18 H16 O2 |
| NMR Predictor : | Predict |
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| IUPAC name : | [(E)-3-phenylprop-2-enyl] (Z)-3-phenylprop-2-enoate |
| InChI : | InChI=1/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7+,14-13- |
| InChIKey : | NQBWNECTZUOWID-QSYVVUFSBT |
| SMILES : | C1=CC=C(C=C1)\C=C\COC(=O)\C=C/C2=CC=CC=C2 |
| cas number : | 122-69-0 (Z) |
| molar refractivity : | 84.01 ± 0.3 cm3 |
| parachor : | 613.0 ± 4.0 cm3 |
| index of refraction : | 1.631 ± 0.02 |
| surface tension : | 45.7 ± 3.0 dyne/cm |
| density : | 1.121 ± 0.06 g/cm3 |
| polarizability : | 33.30 ± 0.5 10-24cm3 |
| XlogP : | 4.50 |
| molecular weight : | 264.3184400 (IUPAC) |
| formula : | C18 H16 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | 2916.12.6000 |
| fda reg : | 172.515 |
Suppliers :
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| Apple : | Cinnamyl cinnamate
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| Berje : | Cinnamyl Cinnamate
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| Fleurchem : | cinnamyl cinnamate
natural |
| Fleurchem : | cinnamyl cinnamate
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| Inoue : | CINNAMYL CINNAMATE
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| Penta : | cinnamyl cinnamate distilled
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| Penta : | cinnamyl cinnamate reg.
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| Penta : | cinnamyl cinnamate
powder |
| Robertet : | Cinnamyl Cinnamate
naturel |
| Sigma-Aldrich-SAFC : | Cinnamyl cinnamate
≥95%, mixture of isomers, Kosher Odor: almond; balsam; berry; carnation; cinnamon; honey; jasmine; nutty; floral; rose; sweet. |
| Vigon : | Cinnamyl Cinnamate
Distilled |
organoleptics :
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| odor type : | balsamic |
| odor strength : | medium |
odor description :¹ at 100.00 %. | sweet balsam floral cassia cinnamyl |
| odor sample from : | Fritzsche Dodge & Olcott, Inc. |
| substantivity : | 356 Hour(s) |
properties :
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| appearence : | white to pale yellow crystals |
| assay : | 95.00 to 100.00 % sum of isomers
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| equivalence factor for assay : | 132.16 |
| Food Chemicals Codex Listed : | No |
| melting point : | 42.00 to 45.00 °C. @ 760.00 mm Hg
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| boiling point : | 370.00 °C. @ 760.00 mm Hg
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| acid value : | 2.00 max. KOH/g
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| flash point : | > 230.00 °F. TCC ( > 110.00 °C. )
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| logP (o/w) : | 4.45 |
safety :
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| Human experience : | 4 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : |
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Oral-Rat 4200.00 mg/kg
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| Dermal Toxicity(LD50) : |
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Skin-Rat >5000.00 mg/kg
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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) : | 1.30 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 36.00 (μg/capita/day) |
| Structure Class : | I |
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| recommendation for cinnamyl cinnamate usage levels up to : |
| | 8.0000 % in the fragrance concentrate.
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| recommendation for cinnamyl cinnamate usage levels up to : |
| | 25.0000 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 |
| Chemical Carcinogenesis Research Information System : | Search |
| Env. Mutagen Info. Center : | Search |
| 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 3-phenylprop-2-enoate
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| (EINECS) number : | 204-566-1 |
| RTECS : | GD8562000 for 122-69-0 |
| chemidplus : | 122-69-0 |
| EPA Substance Registry Services : | 122-69-0 |
| dtp/nci : | 46161 |
| | [(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
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| | [(E)-3-phenylprop-2-enyl] (Z)-3-phenylprop-2-enoate
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references :
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| | 3-phenylprop-2-enyl 3-phenylprop-2-enoate
|
| fl. number : | 09.739 |
| jecfa number : | 673 |
| NIST Chemistry WebBook : | 2859739264 |
| pubchem : | 99607 |
| | [(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
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| NIST Chemistry WebBook : | 1898474814 |
| pubchem : | 173258 |
| | [(E)-3-phenylprop-2-enyl] (Z)-3-phenylprop-2-enoate
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| pubchem : | 32250232 |
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 |