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| IUPAC name : | 3-methylcyclohexane-1,2-dione |
| InChI : | InChI=1/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3 |
| InChIKey : | JDXJKLGWPNXSHL-UHFFFAOYAT |
| SMILES : | CC1CCCC(=O)C1=O |
| (EINECS) number : | 221-122-2 |
| cas number : | 3008-43-3 |
| fema number : | 3305 |
| coe number : | 2311 |
| jecfa number : | 425 |
| fl. number : | 07.080 |
| molar refractivity : | 32.63 ± 0.3 cm3 |
| parachor : | 289.0 ± 6.0 cm3 |
| index of refraction : | 1.458 ± 0.02 |
| surface tension : | 34.3 ± 3.0 dyne/cm |
| density : | 1.056 ± 0.06 g/cm3 |
| polarizability : | 12.93 ± 0.5 10-24cm3 |
| xlogp : | 0.20 |
| molecular weight : | 126.1531000 |
| formula : | C7 H10 O2 |
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| IUPAC name : | (3R)-3-methylcyclohexane-1,2-dione |
| InChI : | InChI=1/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3/t5-/m1/s1 |
| InChIKey : | JDXJKLGWPNXSHL-RXMQYKEDBR |
| SMILES : | C[C@@H]1CCCC(=O)C1=O |
| cas number : | 3008-43-3 |
| molar refractivity : | 32.63 ± 0.3 cm3 |
| parachor : | 289.0 ± 6.0 cm3 |
| index of refraction : | 1.458 ± 0.02 |
| surface tension : | 34.3 ± 3.0 dyne/cm |
| density : | 1.056 ± 0.06 g/cm3 |
| polarizability : | 12.93 ± 0.5 10-24cm3 |
| xlogp : | 0.20 |
| molecular weight : | 126.1531000 |
| formula : | C7 H10 O2 |
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| IUPAC name : | (3S)-3-methylcyclohexane-1,2-dione |
| InChI : | InChI=1/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3/t5-/m0/s1 |
| InChIKey : | JDXJKLGWPNXSHL-YFKPBYRVBZ |
| SMILES : | C[C@H]1CCCC(=O)C1=O |
| cas number : | 3008-43-3 |
| molar refractivity : | 32.63 ± 0.3 cm3 |
| parachor : | 289.0 ± 6.0 cm3 |
| index of refraction : | 1.458 ± 0.02 |
| surface tension : | 34.3 ± 3.0 dyne/cm |
| density : | 1.056 ± 0.06 g/cm3 |
| polarizability : | 12.93 ± 0.5 10-24cm3 |
| xlogp : | 0.20 |
| molecular weight : | 126.1531000 |
| formula : | C7 H10 O2 |
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| fda reg : | unspecified |
h. number : | unspecified |
| organoleptics : | |
| odor type : | caramellic |
| odor strength : | high ,
recommend smelling in a 1.00 % solution or less |
odor description :
at 1.00 % in dipropylene glycol. | coffee burnt sugar |
| properties : | |
| appearence : | white to pale yellow solid |
| assay : | 98.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| melting point : | 61.00 - 63.00 °C. @ 760.00 mm Hg
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| boiling point : | 69.00 - 72.00 °C. @ 1.00 mm Hg
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| logp : | 0.60 |
| safety : | |
| most important hazard(s) : |
Xi - Irritant |
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| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| flash point ( Deg. F. ) : | > 212.00 °F. TCC ( > 100.00 °C. )
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| recommendation for coffee dione usage levels up to : |
| | 0.2000 % in the fragrance concentrate.
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| recommendation for coffee dione usage levels up to : |
| | 15.0000 ppm in the flavor.
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| safety links : | |
| (EINECS) number : | 221-122-2 |
| chemidplus : | 003008433 |
| epa-srs : | 3008-43-3 |
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| chemidplus : | 3008-43-3 |
| epa-srs : | 3008-43-3 |
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| chemidplus : | 3008-43-3 |
| epa-srs : | 3008-43-3 |
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| other : | |
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| references : | |
| pubchem : | 203898 |
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| pubchem : | 40045635 |
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| pubchem : | 43615742 |
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