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| IUPAC name : | 3,4-dimethylcyclopentane-1,2-dione |
| InChI : | InChI=1/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3 |
| InChIKey : | WGAVDEVFJDQIMZ-UHFFFAOYAC |
| SMILES : | CC1CC(=O)C(=O)C1C |
| cas number : | 13494-06-9 |
| (EINECS) number : | 236-810-8 |
| fema number : | 3268 |
| coe number : | 2234 |
| jecfa number : | 420 |
| fl. number : | 07.075 |
| 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 : | 0.40 |
| XlogP3-AA : | 0.60 |
| molecular weight : | 126.1531000 (IUPAC) |
| formula : | C7 H10 O2 |
| NMR Predictor : | Predict |
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| IUPAC name : | (3R,4R)-3,4-dimethylcyclopentane-1,2-dione |
| InChI : | InChI=1/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3/t4-,5-/m1/s1 |
| InChIKey : | WGAVDEVFJDQIMZ-RFZPGFLSBV |
| SMILES : | C[C@@H]1CC(=O)C(=O)[C@@H]1C |
| cas number : | 13494-06-9 (RR) |
| 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 : | 0.40 |
| XlogP3-AA : | 0.60 |
| molecular weight : | 126.1531000 (IUPAC) |
| formula : | C7 H10 O2 |
| NMR Predictor : | Predict |
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| IUPAC name : | (3R,4S)-3,4-dimethylcyclopentane-1,2-dione |
| InChI : | InChI=1/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3/t4-,5+/m0/s1 |
| InChIKey : | WGAVDEVFJDQIMZ-CRCLSJGQBU |
| SMILES : | C[C@H]1CC(=O)C(=O)[C@@H]1C |
| cas number : | 13494-06-9 (RS) |
| 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 : | 0.40 |
| XlogP3-AA : | 0.60 |
| molecular weight : | 126.1531000 (IUPAC) |
| formula : | C7 H10 O2 |
| NMR Predictor : | Predict |
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| IUPAC name : | (3S,4R)-3,4-dimethylcyclopentane-1,2-dione |
| InChI : | InChI=1/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3/t4-,5+/m1/s1 |
| InChIKey : | WGAVDEVFJDQIMZ-UHNVWZDZBL |
| SMILES : | C[C@@H]1CC(=O)C(=O)[C@H]1C |
| cas number : | 13494-06-9 (SR) |
| 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 : | 0.40 |
| XlogP3-AA : | 0.60 |
| molecular weight : | 126.1531000 (IUPAC) |
| formula : | C7 H10 O2 |
| NMR Predictor : | Predict |
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| IUPAC name : | (3S,4S)-3,4-dimethylcyclopentane-1,2-dione |
| InChI : | InChI=1/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3/t4-,5-/m0/s1 |
| InChIKey : | WGAVDEVFJDQIMZ-WHFBIAKZBH |
| SMILES : | C[C@H]1CC(=O)C(=O)[C@H]1C |
| cas number : | 13494-06-9 (SS) |
| 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 : | 0.40 |
| XlogP3-AA : | 0.60 |
| 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 : | Methyl corylone
≥97%, NI, Kosher Odor: Sweet,Brown,Maple. This chemical is commonly used to compliment brown notes in sweet and savoury flavours. |
| Nanjing : | 3,4-dimethyl-1,2-cyclopentanedione
orders in chinese. |
| Penta : | 3,4-dimethyl-1,2-cyclopentadione
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| SAFC Global® : | 3,4-Dimethyl-1,2-cyclopentadione
≥97%, Kosher, FG Odor: anise; herbaceous |
| TCI AMERICA : | 3,4-Dimethyl-1,2-cyclopentanedione
>98.0%(T) |
| Vigon : | Dimethyl-3 4 1 2-Cyclopentadione Methyl Corylone
Odor: Sweet,Brown,Maple |
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 maple caramel sugar fenugreek licorice Luebke, William tgsc, (1988) |
| odor sample from : | Pure Synthetics, Inc. |
| substantivity : | 236 Hour(s) |
properties :
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| appearence : | white to amber crystals |
| assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| melting point : | 68.00 to 72.00 °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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| Category : | flavor and fragrance agents |
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 30.00 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) : | 2.00 (μg/capita/day) |
| Structure Class : | II |
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| recommendation for caramel pentadione fragrance usage levels up to : |
| | 1.0000 % in the fragrance concentrate.
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| recommendation for caramel pentadione flavor 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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| | 3,4-dimethylcyclopentane-1,2-dione |
| (EINECS) number : | 236-810-8 |
| chemidplus : | 013494069 |
| EPA Substance Registry Services : | 13494-06-9 |
| | (3R,4R)-3,4-dimethylcyclopentane-1,2-dione |
| | (3R,4S)-3,4-dimethylcyclopentane-1,2-dione |
| | (3S,4R)-3,4-dimethylcyclopentane-1,2-dione |
| | (3S,4S)-3,4-dimethylcyclopentane-1,2-dione |
references :
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| | 3,4-dimethylcyclopentane-1,2-dione |
| fl. number : | 07.075 |
| jecfa number : | 420 |
| NIST Chemistry WebBook : | 4213172537 |
| pubchem : | 198019 |
| | (3R,4R)-3,4-dimethylcyclopentane-1,2-dione |
| pubchem : | 43599222 |
| | (3R,4S)-3,4-dimethylcyclopentane-1,2-dione |
| pubchem : | 43599221 |
| | (3S,4R)-3,4-dimethylcyclopentane-1,2-dione |
| pubchem : | 43599224 |
| | (3S,4S)-3,4-dimethylcyclopentane-1,2-dione |
| pubchem : | 43599223 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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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 |