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| IUPAC Name - | 5-methylhexane-2,3-dione |
| InChI - | InChI=1/C7H12O2/c1-5(2)4-7(9)6(3)8/h5H,4H2,1-3H3 |
| InChIKey - | PQCLJXVUAWLNSV-UHFFFAOYAN |
| SMILES - | CC(C)CC(=O)C(=O)C |
| CAS Number : | 13706-86-0 |
| (EINECS) Number : | 237-241-8 |
| Beilstein Number : | 1745751 |
| FEMA Number : | 3190 |
| COE Number : | 11148 |
| Molar Refractivity : | 34.49 ± 0.3 cm3 (est) |
| Parachor : | 318.1 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.411 ± 0.02 (est) |
| Surface Tension : | 27.6 ± 3.0 dyne/cm (est) |
| Density : | 0.924 ± 0.06 g/cm3 (est) |
| Polarizability : | 13.67 ± 0.5 10-24cm3 (est) |
| XlogP : | 1.10 (est) |
| XlogP3-AA : | 0.90 (est) |
| Molecular Weight : | 128.1689800 (IUPAC) (PT) (112) |
| Formula : | C7 H12 O2 |
| NMR Predictor : | Predict |
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| Category : | flavoring agents |
EU / EUROPA / FDA / JECFA Information :
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| JECFA Food Flavoring : | 414
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| Fl@vouring Number : | 07.093
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| FDA Mainterm : | 5-METHYL-2,3-HEXANEDIONE. |
Suppliers :
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| Nanjing : | 5-methyl-2,3-hexanedione
orders in chinese. |
| Penta : | acetyl iso valeryl
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| TCI AMERICA : | 5-Methyl-2,3-hexanedione
>94.0%(GC) |
| Vigon : | Acetyl Isovaleryl
(5-Methyl 2,3-Hexanedione) Odor: POWERFUL, OILY, BUTTERY |
Organoleptics :
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| Odor Type : | fruity |
| Odor Strength : | high , recommend smelling in a 1.00 % solution or less |
Odor Description: at 1.00 % in propylene glycol. | sweet sharp fruity creamy brown butter |
Odor Description:
| Sweet, sharp, fruity, creamy with a brown buttery nuance Mosciano, Gerard P&F 16, No. 6, 43, (1991) |
Taste Description: at 50.00 ppm. | Fruity, creamy with a pineapple nuance Mosciano, Gerard P&F 16, No. 6, 43, (1991) |
Properties :
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| Appearence : | yellow clear liquid |
| Assay : | 96.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| Specific Gravity : | 0.90800 @ 25.00 °C.
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| Refractive Index : | 1.41190 @ 20.00 °C.
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| Boiling Point : | 138.00 °C. @ 760.00 mm Hg
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| Vapor Pressure : | 6.87000 mm/Hg @ 25.00 °C. |
| Flash Ppoint : | 107.00 °F. TCC ( 41.67 °C. )
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| logP (o/w) : | 0.06 |
Safety :
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| Human Experience : | 0.1 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : | |
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Oral-Rat >5000.00 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 637, 1982.
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| Dermal Toxicity(LD50) : | |
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Skin-Rabbit >5000.00 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 637, 1982.
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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 : | flavoring agents |
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 1.10 (μg/capita/day) |
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| IFRA Critical Effect : | Sensitization |
| Recommendation for acetyl isovaleryl fragrance usage levels up to : |
| | PROHIBITED : Should not be used as a fragrance ingredient.
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| Recommendation for acetyl isovaleryl flavor usage levels up to : |
| | 50.0000 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 |
| IFRA : | view standard |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| SCCNFP : | opinion |
| WISER : | UN 1224 |
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| | 5-methylhexane-2,3-dione |
| (EINECS) Number : | 237-241-8 |
| RTECS : | MO3200000 for cas# 13706-86-0 |
| Chemidplus : | 013706860 |
| EPA Substance Registry Services : | 13706-86-0 |
References :
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| | 5-methylhexane-2,3-dione |
| Pubchem : | 168952 |
Cosmetics :
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| Cosmetic Uses : |
not used anymore
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Other :
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| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |
| RIFM : | listed |
| FMA : | listed |
| FDA Everything Added to Food in the United States (EAFUS) | View |