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| IUPAC name : | 1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[4,5-d][1,3]dioxol-5-yl)ethanone |
| InChI : | InChI=1/C12H18O6/c1-7(13)9(3)6-12(15)11(5,16-9)17-10(4,18-12)8(2)14/h15H,6H2,1-5H3 |
| InChIKey : | TXTNKDRGVWKECN-UHFFFAOYAZ |
| SMILES : | CC(=O)C1(CC2(C(O1)(OC(O2)(C)C(=O)C)C)O)C |
| cas number : | 18114-49-3 |
| fema number : | 4303 |
| fl. number : | 06.134 |
| molar refractivity : | 59.66 ± 0.3 cm3 |
| parachor : | 525.1 ± 6.0 cm3 |
| index of refraction : | 1.502 ± 0.02 |
| surface tension : | 45.7 ± 3.0 dyne/cm |
| density : | 1.279 ± 0.06 g/cm3 |
| polarizability : | 23.65 ± 0.5 10-24cm3 |
| XlogP : | -0.50 |
| molecular weight : | 258.2677200 |
| formula : | C12 H18 O6 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
organoleptics :
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| odor type : | fatty |
| odor strength : | high , recommend smelling in a 0.10 % solution or less |
odor description : at 0.10 % in propylene glycol. | butter |
properties :
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| Food Chemicals Codex Listed : | No |
| boiling point : | 370.00 to 371.00 °C. @ 760.00 mm Hg
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| flash point : | 279.00 °F. TCC ( 137.22 °C. )
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| logP (o/w) : | 2.90 |
safety :
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| Oral Toxicity(LD50) : | | |
Not determined
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| Dermal Toxicity(LD50) : | | |
Not determined
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| Inhalation Toxicity(LC50) : | | |
Not determined
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safety in use :
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| recommendation for diacetyl trimer usage levels up to : | | | not for fragrance use.
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| Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS). |
| The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link. |
| publication number : 23 |
| | average usual ppm | average maximum ppm |
| baked goods : | 20.00000 | 50.00000 |
| beverages(nonalcoholic) : | 5.00000 | 10.00000 |
| beverages(alcoholic) : | 10.00000 | 20.00000 |
| breakfast cereal : | 20.00000 | 50.00000 |
| cheese : | 20.00000 | 100.00000 |
| chewing gum : | 50.00000 | 200.00000 |
| condiments / relishes : | - | - |
| confectionery froastings : | 10.00000 | 50.00000 |
| egg products : | - | - |
| fats / oils : | 10.00000 | 50.00000 |
| fish products : | - | - |
| frozen dairy : | 5.00000 | 20.00000 |
| fruit ices : | 5.00000 | 10.00000 |
| gelatins / puddings : | 10.00000 | 30.00000 |
| granulated sugar : | - | - |
| gravies : | - | - |
| hard candy : | 10.00000 | 50.00000 |
| imitation dairy : | 10.00000 | 50.00000 |
| instant coffee / tea : | 10.00000 | 20.00000 |
| jams / jellies : | 10.00000 | 50.00000 |
| meat products : | - | - |
| milk products : | 5.00000 | 20.00000 |
| nut products : | - | - |
| other grains : | - | - |
| poultry : | - | - |
| processed fruits : | - | - |
| processed vegetables : | - | - |
| reconstituted vegetables : | - | - |
| seasonings / flavors : | 20.00000 | 100.00000 |
| snack foods : | - | - |
| soft candy : | 10.00000 | 50.00000 |
| soups : | 10.00000 | 50.00000 |
| sugar substitutes : | - | - |
| sweet sauces : | 10.00000 | 50.00000 |
safety references :
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| EPI System : | view |
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| | | |
| | 1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[4,5-d][1,3]dioxol-5-yl)ethanone
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| chemidplus : | 018114493 |
| EPA Substance Registry Services : | 18114-49-3 |
references :
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| | 1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[4,5-d][1,3]dioxol-5-yl)ethanone
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| fl. number : | 06.134 |
| pubchem : | 770888 |
other :
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synonyms :
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| 1-(2- | acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[4,5-d][1,3]dioxol-5-yl)ethanone | | 2,3- | butane dione trimer | | 2,5- | diacetyl-3a,5,6,6a-tetrahydro-6a-hydroxy-2,3a,5-trimethyl furo(2,3-d)-1,3-dioxole | | 1,1’-( | tetrahydro-6a-hydroxy-2,3a,5-trimethyl furo(2,3-d)-1,3-dioxole-2,5-diyl) bisethanone | | 1,1’-( | tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro(2,3-d)-1,3-dioxole-2,5-diyl)bisethanone | | 1,1’-( | tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone |
(odor and/or flavor) blends with :
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| | acetoin |
| | acetoin acetate |
| | acetyl butyryl |
| | acetyl isobutyryl |
| | acetyl isovaleryl |
| | acetyl propionyl |
| | benzyl lactate |
| | butyl butyryl lactate |
| | butyl octanoate |
| | butyl undecylenate |
| | butyric acid |
| iso | butyric acid |
| | butyroin |
| | cinnamyl benzoate |
| | coffee furanone |
| gamma- | decalactone |
| 6- | decenoic acid |
| | diacetyl |
| 5,5- | dibutyl dihydrofuran-2(3H)-one |
| alpha,alpha- | dimethyl anisyl acetone |
| 2,3- | dimethyl pyrazine |
| delta- | dodecalactone |
| | ethyl lactate |
| 2- | ethyl pyrazine |
| | ethyl undecanoate |
| 2,3- | heptane dione |
| (Z)-4- | hepten-1-al |
| 3,4- | hexane dione |
| (Z)-3- | hexen-1-yl butyrate |
| 1- | hydroxy-2-butanone |
| | jasmin pyranone |
| | linalyl butyrate |
| 3- | methyl butyl 2-furyl butyrate |
| 2- | methyl heptanoic acid |
| 3-( | methyl thio) hexanal |
| gamma- | nonalactone |
| 1- | octen-3-yl butyrate |
| (E)-2- | pentenoic acid |
| | prenyl isobutyrate |
| | sodium 4-methyl-2-oxovalerate |
| 3- | tetrahydrothiophenone |
| (E,E)-2,4- | undecadien-1-al |
| | waxy lactone |
(odor and/or flavor) used in :
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| | butter | | | butter rum | | | butterscotch | | | cheese ghee cheese | | | milk buttermilk | | | rum butter rum |
natural occurrence in :
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| not found in nature |
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