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| IUPAC name : | 3,5-bis(2-methylpropyl)-1,2,4-trithiolane |
| InChI : | InChI=1/C10H20S3/c1-7(2)5-9-11-10(13-12-9)6-8(3)4/h7-10H,5-6H2,1-4H3 |
| InChIKey : | KDWIVNVANGCLCA-UHFFFAOYAJ |
| SMILES : | CC(C)CC1SC(CC(C)C)SS1 |
| cas number : | 92900-67-9 |
| fl. number : | 15.047 |
| molar refractivity : | 70.81 ± 0.3 cm3 |
| parachor : | 568.8 ± 4.0 cm3 |
| index of refraction : | 1.530 ± 0.02 |
| surface tension : | 38.0 ± 3.0 dyne/cm |
| density : | 1.032 ± 0.06 g/cm3 |
| polarizability : | 28.07 ± 0.5 10-24cm3 |
| molecular weight : | 236.4608000 (IUPAC) |
| formula : | C10 H20 S3 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
organoleptics :
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| odor strength : | high ,
recommend smelling in a 0.01 % solution or less |
odor description :
at 0.01 % in propylene glycol. | roasted bacon |
properties :
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| assay : | 95.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| melting point : | 154.00 to 157.00 °C. @ 760.00 mm Hg
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| boiling point : | 314.00 to 316.00 °C. @ 760.00 mm Hg
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| flash point : | 281.00 °F. TCC ( 138.33 °C. )
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| logP (o/w) : | 5.13 |
safety :
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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) : | 0.024 (μg/capita/day) |
| modified Theoretical Added Maximum Daily Intake (mTAMDI) : | 46 (μg/person/day) |
| Threshold of concern : | 540 (μg/person/day) |
| Structure Class : | II |
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| recommendation for 3,5-diisobutyl-1,2,4-trithiolane usage levels up to : |
| | not for fragrance use.
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| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i). |
| Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. |
| | average usage mg/kg | maximum usage mg/kg |
| Dairy products, excluding products of category 02.0 (01.0) : | 0.20000 | 1.00000 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0) : | 0.10000 | 0.50000 |
| Edible ices, including sherbet and sorbet (03.0) : | 0.20000 | 1.00000 |
| Processed fruit (04.1) : | 0.20000 | 1.00000 |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : | - | - |
| Confectionery (05.0) : | 0.20000 | 1.00000 |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : | 0.10000 | 0.50000 |
| Bakery wares (07.0) : | 0.20000 | 1.00000 |
| Meat and meat products, including poultry and game (08.0) : | 0.10000 | 0.20000 |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : | 0.10000 | 0.20000 |
| Eggs and egg products (10.0) : | - | - |
| Sweeteners, including honey (11.0) : | - | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : | 0.10000 | 0.50000 |
| Foodstuffs intended for particular nutritional uses (13.0) : | 0.20000 | 1.00000 |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : | - | - |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : | 0.20000 | 1.00000 |
| Ready-to-eat savouries (15.0) : | 0.40000 | 2.00000 |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : | 0.10000 | 0.50000 |
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 |
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| | 3,5-bis(2-methylpropyl)-1,2,4-trithiolane
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| chemidplus : | 92900-67-9 |
| EPA Substance Registry Services : | 92900-67-9 |
references :
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| | 3,5-bis(2-methylpropyl)-1,2,4-trithiolane
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| fl. number : | 15.047 |
| pubchem : | 92900-67-9 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |