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| IUPAC name : | ethyl 3-hydroxybutanoate |
| InChI : | InChI=1/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3 |
| InChIKey : | OMSUIQOIVADKIM-UHFFFAOYAN |
| SMILES : | CCOC(=O)CC(C)O |
| (EINECS) number : | 226-456-2 |
| cas number : | 5405-41-4 |
| fema number : | 3428 |
| coe number : | 10596 |
| jecfa number : | 594 |
| fl. number : | 09.522 |
| molar refractivity : | 33.11 ± 0.3 cm3 |
| parachor : | 309.7 ± 4.0 cm3 |
| index of refraction : | 1.427 ± 0.02 |
| surface tension : | 33.2 ± 3.0 dyne/cm |
| density : | 1.024 ± 0.06 g/cm3 |
| polarizability : | 13.12 ± 0.5 10-24cm3 |
| xlogp : | 0.20 |
| molecular weight : | 132.1576800 |
| formula : | C6 H12 O3 |
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| IUPAC name : | ethyl (3R)-3-hydroxybutanoate |
| InChI : | InChI=1/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1 |
| InChIKey : | OMSUIQOIVADKIM-RXMQYKEDBL |
| SMILES : | CCOC(=O)C[C@@H](C)O |
| cas number : | 24915-95-5 |
| molar refractivity : | 33.11 ± 0.3 cm3 |
| parachor : | 309.7 ± 4.0 cm3 |
| index of refraction : | 1.427 ± 0.02 |
| surface tension : | 33.2 ± 3.0 dyne/cm |
| density : | 1.024 ± 0.06 g/cm3 |
| polarizability : | 13.12 ± 0.5 10-24cm3 |
| xlogp : | 0.20 |
| molecular weight : | 132.1576800 |
| formula : | C6 H12 O3 |
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| IUPAC name : | ethyl (3S)-3-hydroxybutanoate |
| InChI : | InChI=1/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1 |
| InChIKey : | OMSUIQOIVADKIM-YFKPBYRVBT |
| SMILES : | CCOC(=O)C[C@H](C)O |
| cas number : | 56816-01-4 |
| molar refractivity : | 33.11 ± 0.3 cm3 |
| parachor : | 309.7 ± 4.0 cm3 |
| index of refraction : | 1.427 ± 0.02 |
| surface tension : | 33.2 ± 3.0 dyne/cm |
| density : | 1.024 ± 0.06 g/cm3 |
| polarizability : | 13.12 ± 0.5 10-24cm3 |
| xlogp : | 0.20 |
| molecular weight : | 132.1576800 |
| formula : | C6 H12 O3 |
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| fda reg : | unspecified |
h. number : | 2915.60.0000 |
| organoleptics : | |
| odor type : | fruity |
| odor strength : | medium |
odor description :
at 100.00 %. | fruity grape green waxy apple skin |
| taste description³ : | at 30.00 ppm.
Green, fruity and winey |
| substantivity : | 4 Hour(s) |
| properties : | |
| appearence : | colorless clear viscous liquid |
| assay : | 96.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.01000 - 1.01700 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.404 to 8.462
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| refractive index : | 1.41600 - 1.42400 @ 20.00 °C.
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| boiling point : | 170.00 - 175.00 °C. @ 760.00 mm Hg
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| boiling point : | 81.00 °C. @ 18.00 mm Hg
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| logp : | 0.31 |
| safety : | |
| most important hazard(s) : |
Xi - Irritant |
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| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| Maximised Survey-derived Daily Intakes (MSDI) : | 7.90 (μg/capita/day) |
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| flash point ( Deg. F. ) : | 134.00 °F. TCC ( 56.67 °C. )
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| recommendation for grape butyrate usage levels up to : |
| | 2.0000 % in the fragrance concentrate.
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| recommendation for grape butyrate usage levels up to : |
| | 50.0000 ppm in the flavor.
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| safety links : | |
| (EINECS) number : | 226-456-2 |
| chemidplus : | 005405414 |
| epa-srs : | 5405-41-4 |
| dtp/nci : | 42916 |
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| chemidplus : | 24915-95-5 |
| epa-srs : | 24915-95-5 |
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| chemidplus : | 56816-01-4 |
| epa-srs : | 56816-01-4 |
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| other : | |
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| references : | |
| pubchem : | 204049 |
| NIST Chemistry WebBook : | 1727700382 |
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| pubchem : | 36884155 |
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| pubchem : | 43558352 |
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| reference : | Mosciano, Gerard P&F 16, No. 2, 49, (1991)³ |