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| IUPAC name : | ethyl 3-oxo-2-(phenylmethyl)butanoate |
| InChI : | InChI=1/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3 |
| InChIKey : | XDWQYMXQMNUWID-UHFFFAOYAG |
| SMILES : | CCOC(=O)C(CC1=CC=CC=C1)C(=O)C |
| (EINECS) number : | 210-651-4 |
| cas number : | 620-79-1 |
| fema number : | 2416 |
| coe number : | 2241 |
| jecfa number : | 835 |
| fl. number : | 09.501 |
| molar refractivity : | 60.72 ± 0.3 cm3 |
| parachor : | 509.9 ± 4.0 cm3 |
| index of refraction : | 1.502 ± 0.02 |
| surface tension : | 37.7 ± 3.0 dyne/cm |
| density : | 1.070 ± 0.06 g/cm3 |
| polarizability : | 24.07 ± 0.5 10-24cm3 |
| xlogp : | 2.40 |
| molecular weight : | 220.2643400 |
| formula : | C13 H16 O3 |
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| IUPAC name : | ethyl (2R)-3-oxo-2-(phenylmethyl)butanoate |
| InChI : | InChI=1/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/t12-/m1/s1 |
| InChIKey : | XDWQYMXQMNUWID-GFCCVEGCBV |
| SMILES : | CCOC(=O)[C@H](CC1=CC=CC=C1)C(=O)C |
| cas number : | 620-79-1 |
| molar refractivity : | 60.72 ± 0.3 cm3 |
| parachor : | 509.9 ± 4.0 cm3 |
| index of refraction : | 1.502 ± 0.02 |
| surface tension : | 37.7 ± 3.0 dyne/cm |
| density : | 1.070 ± 0.06 g/cm3 |
| polarizability : | 24.07 ± 0.5 10-24cm3 |
| xlogp : | 2.40 |
| molecular weight : | 220.2643400 |
| formula : | C13 H16 O3 |
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| IUPAC name : | ethyl (2S)-3-oxo-2-(phenylmethyl)butanoate |
| InChI : | InChI=1/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3/t12-/m0/s1 |
| InChIKey : | XDWQYMXQMNUWID-LBPRGKRZBL |
| SMILES : | CCOC(=O)[C@@H](CC1=CC=CC=C1)C(=O)C |
| cas number : | 620-79-1 |
| molar refractivity : | 60.72 ± 0.3 cm3 |
| parachor : | 509.9 ± 4.0 cm3 |
| index of refraction : | 1.502 ± 0.02 |
| surface tension : | 37.7 ± 3.0 dyne/cm |
| density : | 1.070 ± 0.06 g/cm3 |
| polarizability : | 24.07 ± 0.5 10-24cm3 |
| xlogp : | 2.40 |
| molecular weight : | 220.2643400 |
| formula : | C13 H16 O3 |
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| fda reg : | unspecified |
h. number : | 2915.50.3000 |
| organoleptics : | |
| odor type : | spicy |
| odor strength : | medium |
odor description :
at 100.00 %. | spicy balsam fruity jasmin |
| taste description³ : | at 12.00 ppm.
Spicy, musty and cinnamon-like with a caramellic undernote |
| properties : | |
| appearence : | colorless clear liquid |
| assay : | 97.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.03600 @ 25.00 °C.
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| boiling point : | 276.00 °C. @ 760.00 mm Hg
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| boiling point : | 164.00 °C. @ 18.00 mm Hg
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| logp : | 2.64 |
| safety : | |
| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| flash point ( Deg. F. ) : | > 230.00 °F. TCC ( > 110.00 °C. )
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| recommendation for spicy acetoacetate usage levels up to : |
| | 3.0000 % in the fragrance concentrate.
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| recommendation for spicy acetoacetate usage levels up to : |
| | 12.0000 ppm in the flavor.
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| safety links : | |
| (EINECS) number : | 210-651-4 |
| chemidplus : | 620-79-1 |
| epa-srs : | 620-79-1 |
| dtp/nci : | 60581 |
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| chemidplus : | 620-79-1 |
| epa-srs : | 620-79-1 |
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| chemidplus : | 620-79-1 |
| epa-srs : | 620-79-1 |
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| other : | |
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| references : | |
| jecfa number : | 835 |
| fl. number : | 09.501 |
| pubchem : | 10530244 |
| NIST Chemistry WebBook : | 2862910540 |
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| pubchem : | 35412942 |
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| pubchem : | 35412941 |
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| reference : | Mosciano, Gerard P&F 22, No. 4, 75, (1997)³ |