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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 |
| jecfa number : | 414 |
| fl. number : | 07.093 |
| molar refractivity : | 34.49 ± 0.3 cm3 |
| parachor : | 318.1 ± 4.0 cm3 |
| index of refraction : | 1.411 ± 0.02 |
| surface tension : | 27.6 ± 3.0 dyne/cm |
| density : | 0.924 ± 0.06 g/cm3 |
| polarizability : | 13.67 ± 0.5 10-24cm3 |
| XlogP : | 1.10 |
| XlogP3-AA : | 0.90 |
| molecular weight : | 128.1689800 (IUPAC) |
| formula : | C7 H12 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Nanjing : | 5-methyl-2,3-hexanedione
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| 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 ODOR. |
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 |
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 point : | 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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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 1.10 (μg/capita/day) |
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| IFRA critical Effect : | Sensitisation |
| recommendation for acetyl isovaleryl usage levels up to : |
| | PROHIBITED : Should not be used as a fragrance ingredient.
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| recommendation for acetyl isovaleryl 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 : | IFRA - ( Found under : Acetyl isovaleryl ) |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| SCCNFP : | opinion |
| WISER : | UN 1224 |
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| | 5-methylhexane-2,3-dione
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| (EINECS) number : | 237-241-8 |
| RTECS : | MO3200000 for 13706-86-0 |
| chemidplus : | 013706860 |
| EPA Substance Registry Services : | 13706-86-0 |
references :
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| | 5-methylhexane-2,3-dione
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| fl. number : | 07.093 |
| jecfa number : | 414 |
| 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 |
| FDA Everything Added to Food in the United States (EAFUS) | View |