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| IUPAC name : | 3,5-dimethylcyclopentane-1,2-dione |
| InChI : | InChI=1/C7H10O2/c1-4-3-5(2)7(9)6(4)8/h4-5H,3H2,1-2H3 |
| InChIKey : | MIDXCONKKJTLDX-UHFFFAOYAD |
| SMILES : | CC1CC(C(=O)C1=O)C |
| cas number : | 13494-07-0 |
| (EINECS) number : | 236-811-3 |
| fema number : | 3269 |
| coe number : | 2235 |
| jecfa number : | 421 |
| fl. number : | 07.076 |
| molar refractivity : | 32.73 ± 0.3 cm3 |
| parachor : | 287.0 ± 6.0 cm3 |
| index of refraction : | 1.450 ± 0.02 |
| surface tension : | 30.9 ± 3.0 dyne/cm |
| density : | 1.036 ± 0.06 g/cm3 |
| polarizability : | 12.97 ± 0.5 10-24cm3 |
| XlogP : | 0.20 |
| XlogP3-AA : | 0.70 |
| molecular weight : | 126.1531000 (IUPAC) |
| formula : | C7 H10 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Givaudan : | Coronol
≥97%, NI, Kosher Odor: Burnt Sugar,Toffee |
| Nanjing : | 3,5-dimethyl-2-cyclopentanedione
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| Penta : | 3,5-dimethyl-1,2-cyclopentadione
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| Sigma-Aldrich-SAFC : | 3,5-Dimethyl-1,2-cyclopentadione
≥97%, Kosher, FG Odor: coffee; sweet |
| Vigon : | Dimethyl-3 5 1 2-Cyclopentadione Coronol
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organoleptics :
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| odor type : | caramellic |
| odor strength : | high , recommend smelling in a 1.00 % solution or less |
odor description : at 1.00 % in dipropylene glycol. | sweet caramel maple |
properties :
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| appearence : | white to pale brown crystals |
| assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| melting point : | 87.00 to 93.00 °C. @ 760.00 mm Hg
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| flash point : | > 212.00 °F. TCC ( > 100.00 °C. )
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| logP (o/w) : | 0.53 |
safety :
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| most important hazard(s) : | Xn - Harmful. |
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R 22 - Harmful if swallowed. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 - Wear suitable clothing, 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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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 35.00 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 29.00 (μg/capita/day) |
| Structure Class : | II |
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| recommendation for caramel dione usage levels up to : |
| | not for fragrance use.
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| recommendation for caramel dione usage levels up to : |
| | 10.0000 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 : | 3 |
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| | 3,5-dimethylcyclopentane-1,2-dione
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| (EINECS) number : | 236-811-3 |
| chemidplus : | 013494070 |
| EPA Substance Registry Services : | 13494-07-0 |
references :
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| | 3,5-dimethylcyclopentane-1,2-dione
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| fl. number : | 07.076 |
| jecfa number : | 421 |
| NIST Chemistry WebBook : | 13494070 |
| pubchem : | 198020 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |