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| IUPAC name : | ethyl 3-methyl-3-phenyloxirane-2-carboxylate |
| InChI : | InChI=1/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3 |
| InChIKey : | LQKRYVGRPXFFAV-UHFFFAOYAI |
| SMILES : | CCOC(=O)C1C(O1)(C)C2=CC=CC=C2 |
| cas number : | 77-83-8 |
| (EINECS) number : | 201-061-8 |
| beilstein number : | 0012299 |
| fema number : | 2444 |
| coe number : | 6002 |
| jecfa number : | 1577 |
| fl. number : | 16.015 |
| molar refractivity : | 55.46 ± 0.3 cm3 |
| parachor : | 454.6 ± 6.0 cm3 |
| index of refraction : | 1.524 ± 0.02 |
| surface tension : | 39.7 ± 3.0 dyne/cm |
| density : | 1.139 ± 0.06 g/cm3 |
| polarizability : | 21.98 ± 0.5 10-24cm3 |
| XlogP : | 2.00 |
| molecular weight : | 206.2377600 (IUPAC) |
| formula : | C12 H14 O3 |
| BioActivity Analysis : | 88138 |
| NMR Predictor : | Predict |
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| IUPAC name : | ethyl (2R,3R)-3-methyl-3-phenyloxirane-2-carboxylate |
| InChI : | InChI=1/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3/t10-,12+/m0/s1 |
| InChIKey : | LQKRYVGRPXFFAV-CMPLNLGQBP |
| SMILES : | CCOC(=O)[C@H]1[C@@](O1)(C)C2=CC=CC=C2 |
| cas number : | 77-83-8 (RR) |
| molar refractivity : | 55.46 ± 0.3 cm3 |
| parachor : | 454.6 ± 6.0 cm3 |
| index of refraction : | 1.524 ± 0.02 |
| surface tension : | 39.7 ± 3.0 dyne/cm |
| density : | 1.139 ± 0.06 g/cm3 |
| polarizability : | 21.98 ± 0.5 10-24cm3 |
| XlogP : | 2.00 |
| molecular weight : | 206.2377600 (IUPAC) |
| formula : | C12 H14 O3 |
| NMR Predictor : | Predict |
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| IUPAC name : | ethyl (2R,3S)-3-methyl-3-phenyloxirane-2-carboxylate |
| InChI : | InChI=1/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3/t10-,12-/m0/s1 |
| InChIKey : | LQKRYVGRPXFFAV-JQWIXIFHBZ |
| SMILES : | CCOC(=O)[C@H]1[C@](O1)(C)C2=CC=CC=C2 |
| cas number : | 19464-95-0 |
| molar refractivity : | 55.46 ± 0.3 cm3 |
| parachor : | 454.6 ± 6.0 cm3 |
| index of refraction : | 1.524 ± 0.02 |
| surface tension : | 39.7 ± 3.0 dyne/cm |
| density : | 1.139 ± 0.06 g/cm3 |
| polarizability : | 21.98 ± 0.5 10-24cm3 |
| XlogP : | 2.00 |
| molecular weight : | 206.2377600 (IUPAC) |
| formula : | C12 H14 O3 |
| NMR Predictor : | Predict |
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| IUPAC name : | ethyl (2S,3R)-3-methyl-3-phenyloxirane-2-carboxylate |
| InChI : | InChI=1/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3/t10-,12-/m1/s1 |
| InChIKey : | LQKRYVGRPXFFAV-ZYHUDNBSBU |
| SMILES : | CCOC(=O)[C@@H]1[C@@](O1)(C)C2=CC=CC=C2 |
| cas number : | 77-83-8 (SR) |
| molar refractivity : | 55.46 ± 0.3 cm3 |
| parachor : | 454.6 ± 6.0 cm3 |
| index of refraction : | 1.524 ± 0.02 |
| surface tension : | 39.7 ± 3.0 dyne/cm |
| density : | 1.139 ± 0.06 g/cm3 |
| polarizability : | 21.98 ± 0.5 10-24cm3 |
| XlogP : | 2.00 |
| molecular weight : | 206.2377600 (IUPAC) |
| formula : | C12 H14 O3 |
| NMR Predictor : | Predict |
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| IUPAC name : | ethyl (2S,3S)-3-methyl-3-phenyloxirane-2-carboxylate |
| InChI : | InChI=1/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3/t10-,12+/m1/s1 |
| InChIKey : | LQKRYVGRPXFFAV-PWSUYJOCBF |
| SMILES : | CCOC(=O)[C@@H]1[C@](O1)(C)C2=CC=CC=C2 |
| cas number : | 77-83-8 (SS) |
| molar refractivity : | 55.46 ± 0.3 cm3 |
| parachor : | 454.6 ± 6.0 cm3 |
| index of refraction : | 1.524 ± 0.02 |
| surface tension : | 39.7 ± 3.0 dyne/cm |
| density : | 1.139 ± 0.06 g/cm3 |
| polarizability : | 21.98 ± 0.5 10-24cm3 |
| XlogP : | 2.00 |
| molecular weight : | 206.2377600 (IUPAC) |
| formula : | C12 H14 O3 |
| NMR Predictor : | Predict |
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| export tariff code : | 2918.90.6000 |
| fda reg : | 182.60 |
Suppliers :
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| Berje : | Aldehyde C-16
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| Citrus and Allied Essences : | aldehyde C-16
FCC Odor: fruity suggestive of strawberry |
| Elan : | aldehyde C-16
FCC, Kosher |
| Fleurchem : | aldehyde C-16
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| Fontarome : | ETHYL METHYL PHENYL GLYCIDATE
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| Givaudan : | Strawberry Pure
Odor: Fruity, Strawberry, Powerful |
| John D. Walsh : | Aldehyde C-16
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| Moellhausen : | aldehyde C16
98% min. artifical kosher Odor: strongly fruity, aromatic; reminiscent of strawberry Flavor: fruity, strawberry, fermenty, honey |
| Penta : | aldehyde C-16
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| Polarome : | ALDEHYDE C16
"SO CALLED" FCC |
| Sigma-Aldrich-SAFC : | Ethyl 3-methyl-3-phenylglycidate
≥98%, Kosher Odor: strawberry; sweet |
| Ungerer : | Ethyl Methyl Phenyl Glycidate
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| Vigon : | Aldehyde C-16 Ethyl Methyl Phenyl Glycidate
Odor: STRONG, FRUITY, STRAWBERRY-LIKE |
organoleptics :
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| odor type : | fruity |
| odor strength : | medium |
odor description :¹ at 100.00 %. | sweet fruity strawberry floral honey fatty |
| odor sample from : | Givaudan Corporation |
| substantivity : | 241 hour(s) at 100.00 % |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 98.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | Yes |
| specific gravity : | 1.08600 to 1.11200 @ 25.00 °C.
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| pounds per gallon - calc. : | 9.037 to 9.253
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| refractive index : | 1.49900 to 1.51200 @ 20.00 °C.
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| boiling point : | 272.00 to 275.00 °C. @ 760.00 mm Hg
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| acid value : | 2.00 max. KOH/g
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| flash point : | > 200.00 °F. TCC ( > 93.33 °C. )
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| logP (o/w) : | 3.00 |
| shelf life : | 12.00 month(s) or longer if stored properly. |
| storage : | refrigerate in tightly sealed containers. |
| | moisture Sensitive. |
safety :
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| most important hazard(s) : | Xi N - Irritant, Dangerous for the environment. |
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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 : | 1 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : |
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Oral-Rat [sex: M,F] 5470.00 mg/kg (Jenner et al., 1964)
Oral-Rat 5000.00 mg/kg (Levenstein, 1976g)
Oral-Rat 5470.00 mg/kg (Bär & Griepentrog, 1967)
Oral-Guineapig [sex: M,F] 4050.00 mg/kg (Jenner et al., 1964)
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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) : | 205.00 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 1840.00 (μg/capita/day) |
| Structure Class : | III |
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| recommendation for strawberry glycidate 1 (aldehyde C-16) usage levels up to : |
| | 15.0000 % in the fragrance concentrate.
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| recommendation for strawberry glycidate 1 (aldehyde C-16) usage levels up to : |
| | 470.0000 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... |
| msds : | msds |
| EPI System : | view |
| NLM Hazardous Substances Data Bank : | search |
| Chemical Carcinogenesis Research Information System : | Search |
| Cancer Citations : | Search |
| Toxicology Citations : | Search |
| Carcinogenic Potency Database : | Search |
| Env. Mutagen Info. Center : | Search |
| NLM Developmental and Reproductive Toxicity : | Search |
| National Toxicology Program : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 1993 |
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| WGK Germany : | 3 |
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| | ethyl 3-methyl-3-phenyloxirane-2-carboxylate
|
| (EINECS) number : | 201-061-8 |
| RTECS : | MW5250000 for 77-83-8 |
| chemidplus : | 000077838 |
| EPA/NOAA CAMEO : | hazardous materials |
| EPA Substance Registry Services : | 77-83-8 |
| dtp/nci : | 27905 |
| | ethyl (2R,3R)-3-methyl-3-phenyloxirane-2-carboxylate
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| |
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| | ethyl (2R,3S)-3-methyl-3-phenyloxirane-2-carboxylate
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| chemidplus : | 19464-95-0 |
| EPA Substance Registry Services : | 19464-95-0 |
| | ethyl (2S,3R)-3-methyl-3-phenyloxirane-2-carboxylate
|
| | ethyl (2S,3S)-3-methyl-3-phenyloxirane-2-carboxylate
|
references :
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| | ethyl 3-methyl-3-phenyloxirane-2-carboxylate
|
| fl. number : | 16.015 |
| jecfa number : | 1577 |
| NIST Chemistry WebBook : | 4000957641 |
| pubchem : | 149464 |
| | ethyl (2R,3R)-3-methyl-3-phenyloxirane-2-carboxylate
|
| pubchem : | 43595843 |
| | ethyl (2R,3S)-3-methyl-3-phenyloxirane-2-carboxylate
|
| pubchem : | 43595841 |
| | ethyl (2S,3R)-3-methyl-3-phenyloxirane-2-carboxylate
|
| pubchem : | 43595844 |
| | ethyl (2S,3S)-3-methyl-3-phenyloxirane-2-carboxylate
|
| pubchem : | 43595842 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
viscosity controlling agents
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other :
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| reference : | Luebke, William tgsc, (1981)¹ |
| CosIng : | cosmetic data |
| | C of A |