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| IUPAC Name - | methyl 3-hydroxyhexanoate |
| InChI - | InChI=1/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3 |
| InChIKey - | ACCRBMDJCPPJDX-UHFFFAOYAC |
| SMILES - | CCCC(CC(=O)OC)O |
| CAS Number : | 21188-58-9 |
| (EINECS) Number : | 244-261-0 |
| FEMA Number : | 3508 |
| COE Number : | 10812 |
| Molar Refractivity : | 37.74 ± 0.3 cm3 (est) |
| Parachor : | 349.4 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.432 ± 0.02 (est) |
| Surface Tension : | 33.3 ± 3.0 dyne/cm (est) |
| Density : | 1.005 ± 0.06 g/cm3 (est) |
| Polarizability : | 14.96 ± 0.5 10-24cm3 (est) |
| XlogP : | 0.70 (est) |
| Molecular Weight : | 146.1842600 (IUPAC) (PT) (112) |
| Formula : | C7 H14 O3 |
| NMR Predictor : | Predict |
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| Category : | flavor and fragrance agents |
EU / EUROPA / FDA / JECFA Information :
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| JECFA Food Flavoring : | 600
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| Fl@vouring Number : | 09.532
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| FDA Mainterm : | METHYL 3-HYDROXYHEXANOATE. |
Suppliers :
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| Fontarome : | METHYL 3 HYDROXY HEXANOATE
Odor: Powerful winey, ethereal, fruity |
| Givaudan : | Methyl 3-hydroxyhexanoate
≥98%, NI, Kosher Odor: Fruity, sweet, overripe pineapple, tropical nuances. |
| Inoue : | METHYL 3-HYDROXY HEXANOATE
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| Penta : | methyl 3-hydroxyhexanoate
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| SAFC Global® : | Methyl 3-hydroxyhexanoate
≥97%, Kosher, FG Odor: oily; fruity; wine-like; ethereal |
Organoleptics :
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| Odor Type : | fruity |
| Odor Strength : | medium , recommend smelling in a 10.00 % solution or less |
Odor Description: at 10.00 % in dipropylene glycol. | sweet woody ripe fruity pineapple juicy oily |
Odor Description:
| Sweet, woody, overripe, fruity, estry and pineapple-like with woody tropical nuances Mosciano, Gerard P&F 21, No. 4, 51, (1996) |
Taste Description: at 5.00 ppm. | Sweet, fruity, overripe, pineapple and tropical with woody nuances Mosciano, Gerard P&F 21, No. 4, 51, (1996) |
Properties :
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| Appearence : | colorless to pale yellow clear liquid |
| Food Chemicals Codex Listed : | No |
| Flash Ppoint : | 185.00 °F. TCC ( 85.00 °C. )
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| logP (o/w) : | 0.51 |
Safety :
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| Most important hazard(s) : | Xi - Irritant |
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R 38 - Irritating to skin. R 41 - Risk of serious damage to eyes. S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 - Wear suitable gloves and eye/face protection.
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| Oral Toxicity(LD50) : | |
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Not determined
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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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| Category : | flavor and fragrance agents |
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.85 (μg/capita/day) |
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| Recommendation for pineapple hydroxyhexanoate fragrance usage levels up to : |
| | 4.0000 % in the fragrance concentrate.
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| Recommendation for pineapple hydroxyhexanoate flavor usage levels up to : |
| | 5.0000 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 |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| WGK Germany : | 2 |
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| | methyl 3-hydroxyhexanoate |
| (EINECS) Number : | 244-261-0 |
| Chemidplus : | 021188589 |
| EPA Substance Registry Services : | 21188-58-9 |
References :
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| Leffingwell : | chirality |
| | methyl 3-hydroxyhexanoate |
| NIST Chemistry WebBook : | 4014394441 |
| Pubchem : | 10513452 |
Other :
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| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |