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| IUPAC name : | ethyl 3-phenyloxirane-2-carboxylate |
| InChI : | InChI=1/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3 |
| InChIKey : | GOMAKLPNAAZVCJ-UHFFFAOYAL |
| SMILES : | CCOC(=O)C1C(O1)C2=CC=CC=C2 |
| cas number : | 121-39-1 |
| (EINECS) number : | 204-467-3 |
| beilstein number : | 0163394 |
| fema number : | 2454 |
| coe number : | 11844 |
| jecfa number : | 1576 |
| fl. number : | 16.018 |
| molar refractivity : | 50.85 ± 0.3 cm3 |
| parachor : | 416.2 ± 6.0 cm3 |
| index of refraction : | 1.538 ± 0.02 |
| surface tension : | 42.9 ± 3.0 dyne/cm |
| density : | 1.182 ± 0.06 g/cm3 |
| polarizability : | 20.16 ± 0.5 10-24cm3 |
| XlogP : | 1.90 |
| molecular weight : | 192.2111800 (IUPAC) |
| formula : | C11 H12 O3 |
| BioActivity Analysis : | 74513 |
| NMR Predictor : | Predict |
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| IUPAC name : | ethyl (2R,3R)-3-phenyloxirane-2-carboxylate |
| InChI : | InChI=1/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-,10-/m1/s1 |
| InChIKey : | GOMAKLPNAAZVCJ-NXEZZACHBL |
| SMILES : | CCOC(=O)[C@H]1[C@H](O1)C2=CC=CC=C2 |
| cas number : | 121-39-1 (RR) |
| molar refractivity : | 50.85 ± 0.3 cm3 |
| parachor : | 416.2 ± 6.0 cm3 |
| index of refraction : | 1.538 ± 0.02 |
| surface tension : | 42.9 ± 3.0 dyne/cm |
| density : | 1.182 ± 0.06 g/cm3 |
| polarizability : | 20.16 ± 0.5 10-24cm3 |
| XlogP : | 1.90 |
| molecular weight : | 192.2111800 (IUPAC) |
| formula : | C11 H12 O3 |
| NMR Predictor : | Predict |
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| IUPAC name : | ethyl (2R,3S)-3-phenyloxirane-2-carboxylate |
| InChI : | InChI=1/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-,10+/m0/s1 |
| InChIKey : | GOMAKLPNAAZVCJ-VHSXEESVBE |
| SMILES : | CCOC(=O)[C@H]1[C@@H](O1)C2=CC=CC=C2 |
| cas number : | 121-39-1 (RS) |
| molar refractivity : | 50.85 ± 0.3 cm3 |
| parachor : | 416.2 ± 6.0 cm3 |
| index of refraction : | 1.538 ± 0.02 |
| surface tension : | 42.9 ± 3.0 dyne/cm |
| density : | 1.182 ± 0.06 g/cm3 |
| polarizability : | 20.16 ± 0.5 10-24cm3 |
| XlogP : | 1.90 |
| molecular weight : | 192.2111800 (IUPAC) |
| formula : | C11 H12 O3 |
| NMR Predictor : | Predict |
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| IUPAC name : | ethyl (2S,3R)-3-phenyloxirane-2-carboxylate |
| InChI : | InChI=1/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-,10+/m1/s1 |
| InChIKey : | GOMAKLPNAAZVCJ-ZJUUUORDBK |
| SMILES : | CCOC(=O)[C@@H]1[C@H](O1)C2=CC=CC=C2 |
| cas number : | 2272-55-1 |
| molar refractivity : | 50.85 ± 0.3 cm3 |
| parachor : | 416.2 ± 6.0 cm3 |
| index of refraction : | 1.538 ± 0.02 |
| surface tension : | 42.9 ± 3.0 dyne/cm |
| density : | 1.182 ± 0.06 g/cm3 |
| polarizability : | 20.16 ± 0.5 10-24cm3 |
| XlogP : | 1.90 |
| molecular weight : | 192.2111800 (IUPAC) |
| formula : | C11 H12 O3 |
| NMR Predictor : | Predict |
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| IUPAC name : | ethyl (2S,3S)-3-phenyloxirane-2-carboxylate |
| InChI : | InChI=1/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-,10-/m0/s1 |
| InChIKey : | GOMAKLPNAAZVCJ-UWVGGRQHBT |
| SMILES : | CCOC(=O)[C@@H]1[C@@H](O1)C2=CC=CC=C2 |
| cas number : | 121-39-1 (SS) |
| molar refractivity : | 50.85 ± 0.3 cm3 |
| parachor : | 416.2 ± 6.0 cm3 |
| index of refraction : | 1.538 ± 0.02 |
| surface tension : | 42.9 ± 3.0 dyne/cm |
| density : | 1.182 ± 0.06 g/cm3 |
| polarizability : | 20.16 ± 0.5 10-24cm3 |
| XlogP : | 1.90 |
| molecular weight : | 192.2111800 (IUPAC) |
| formula : | C11 H12 O3 |
| NMR Predictor : | Predict |
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| export tariff code : | 2915.50.3000 |
| fda reg : | 172.515 |
Suppliers :
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| Berje : | Ethyl Phenyl Glycidate
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| IFF : | Ethyl Phenyl Glycidate
≥98% (sum of esters) Odor: Has a sweet strawberry note, but is sweeter and finer than ETHYL METHYL PHENYL GLYCIDATE. |
| Inoue : | ETHYL PHENYL GLYCIDATE
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| John D. Walsh : | Ethyl Phenyl Glycidate
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| Penta : | ethyl 3-phenyl glycidate
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| Sigma-Aldrich-SAFC : | Ethyl 3-phenylglycidate
≥92%, mixture of cis and trans, FG Odor: caramel; strawberry |
| Vigon : | Ethyl Phenyl Glycidate
Odor: STRONG, FRUITY |
organoleptics :
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| odor type : | fruity |
| odor strength : | medium |
odor description :¹ at 100.00 %. | sweet strawberry berry floral tropical |
| odor sample from : | International Flavors & Fragrances Inc. |
| substantivity : | 312 Hour(s) |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 97.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | Yes |
| specific gravity : | 1.11900 to 1.12700 @ 25.00 °C.
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| pounds per gallon - calc. : | 9.311 to 9.378
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| specific gravity : | 1.12000 to 1.12800 @ 20.00 °C.
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| pounds per gallon - calc. : | 9.330 to 9.397
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| refractive index : | 1.51500 to 1.52000 @ 20.00 °C.
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| boiling point : | 96.00 °C. @ 0.50 mm Hg
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| acid value : | 1.00 max. KOH/g
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| flash point : | > 212.00 °F. TCC ( > 100.00 °C. )
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| logP (o/w) : | 1.89 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 36 - Irritating to eyes. R 52/53 - Harmful to qauatic organisms, may cause long-term adverse effects in the aquatic environment. S 02 - Keep out of the reach of children. S 25 - Avoid contact with 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. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
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| Human experience : | 4 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : |
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Oral-Rat <5000.00 mg/kg (Shelanski & Moldovan, 1973d)
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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) : | 97.00 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 96.00 (μg/capita/day) |
| Structure Class : | III |
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| recommendation for strawberry glycidate 2 usage levels up to : |
| | 10.0000 % in the fragrance concentrate.
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| recommendation for strawberry glycidate 2 usage levels up to : |
| | 70.0000 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 |
| NLM Hazardous Substances Data Bank : | search |
| Chemical Carcinogenesis Research Information System : | Search |
| Cancer Citations : | Search |
| Toxicology Citations : | Search |
| Env. Mutagen Info. Center : | Search |
| National Toxicology Program : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| WGK Germany : | 3 |
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| | ethyl 3-phenyloxirane-2-carboxylate
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| (EINECS) number : | 204-467-3 |
| RTECS : | MB4970000 for 121-39-1 |
| chemidplus : | 000121391 |
| EPA/NOAA CAMEO : | hazardous materials |
| EPA Substance Registry Services : | 121-39-1 |
| dtp/nci : | 8899 |
| | ethyl (2R,3R)-3-phenyloxirane-2-carboxylate
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| | ethyl (2R,3S)-3-phenyloxirane-2-carboxylate
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| | ethyl (2S,3R)-3-phenyloxirane-2-carboxylate
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| chemidplus : | 2272-55-1 |
| EPA Substance Registry Services : | 2272-55-1 |
| dtp/nci : | 82271 |
| | ethyl (2S,3S)-3-phenyloxirane-2-carboxylate
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references :
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| | ethyl 3-phenyloxirane-2-carboxylate
|
| fl. number : | 16.018 |
| jecfa number : | 1576 |
| NIST Chemistry WebBook : | 1397561291 |
| pubchem : | 151627 |
| | ethyl (2R,3R)-3-phenyloxirane-2-carboxylate
|
| pubchem : | 35396986 |
| | ethyl (2R,3S)-3-phenyloxirane-2-carboxylate
|
| pubchem : | 35396989 |
| | ethyl (2S,3R)-3-phenyloxirane-2-carboxylate
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| pubchem : | 120976 |
| | ethyl (2S,3S)-3-phenyloxirane-2-carboxylate
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| pubchem : | 35396991 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1992)¹ |
| CosIng : | cosmetic data |