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diisopentyl thiomalate
Notes:
Used as a food additive [EAFUS]
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BOC Sciences Best of Chemicals Supplier Quality supplier of research chemicals and biochemicals including inhibitors, building blocks, GMP Products, impurities and metabolites, APIs for Veterinary, Natural Compounds, ADCs, Stem Cell Molecule and chiral compounds. BOC Sciences provides a wide range of services to support the pharmaceutical industry through all stages of drug discovery including Custom Synthesis of those chemicals that are not in stock, Isotope Labeling Service, Chiral Synthesis and Resolution, Bioconjugation, PEGylation services, analytical services. BOC Sciences is a brand of BOCSCI Inc. We leverage our wide spectrum of business in the fields of development, manufacturing, marketing, and distribution to help you make best-informed decisions tailored to your evolving needs for premium chemicals. Our complete suite of CRO services spans the entire molecule development pipeline including contract research for target identification, building blocks, compound synthesis, biochemical and cellular analysis, preclinical animal tests, and clinical studies. Email: Marketing US Email: Marketing Email: Sales US Email: Sales Voice: 1-631-485-4226 Fax: 1-631-614-7828 US Voice: 1-631-485-4226 US Fax: 1-631-614-7828 Europe 44-203-286-1088 Facebook Twitter Linkedin Blog Get the App! Product(s): 68084-03-7 Diisoamyl Thiomalate
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Chemical sources Association Inc Exchange of knowledge Need This Item for Flavor? You can contact the Chemical Sources Association. Events Links Product(s):
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Penta International Corporation Chemistry innovation At Penta, our products and services help businesses do business better. For over 30 years, Penta Manufacturing Company has played a growing role in worldwide chemistry innovations and applications. As an industry leader, Penta continues to pioneer chemistry-based solutions for practically every area of commerce. Our products and expertise have helped fuel technical advances in dozens of commercial applications including flavoring, coloring, fragrances and chemical processes. US Email: Technical Services US Email: Sales US Voice: (973) 740-2300 US Fax: (973) 740-1839 Product(s): 04-24900 DIISOAMYL THIOMALATE
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| CAS Number: | 68084-03-7 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 268-416-7 | |
| FDA UNII: | R38N4Y43EC | |
| Nikkaji Web: | J289.023B | |
| CoE Number: | 11454 | |
| XlogP3-AA: | 3.70 (est) | |
| Molecular Weight: | 290.42302000 | |
| Formula: | C14 H26 O4 S | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
| EFSA/JECFA Comments: | Specifications (EFFA, 2004ak). Racemate (EFFA, 2010a). | |
Category: flavoring agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 1672 diisopentyl thiomalate |
| DG SANTE Food Flavourings: | 12.108 diisopentyl thiomalate |
| FEMA Number: | 4096 diisopentyl thiomalate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 68084-03-7 ; DIISOPENTYL THIOMALATE |
Physical Properties:
| Appearance: | pale yellow clear liquid to solid (est) |
| Assay: | 95.00 to 100.00 % |
| Additional Assay Information: | racemate |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 1.01100 to 1.02100 @ 20.00 °C. |
| Pounds per Gallon - (est).: | 8.422 to 8.506 |
| Refractive Index: | 1.45600 to 1.46000 @ 20.00 °C. |
| Melting Point: | 50.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 140.00 to 155.00 °C. @ 1.00 mm Hg |
| Boiling Point: | 425.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.000010 mmHg @ 25.00 °C. (est) |
| Flash Point: | > 200.00 °F. TCC ( > 93.33 °C. ) |
| logP (o/w): | 4.578 (est) |
| Soluble in: | |
| alcohol | |
| water, 4.789 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| Stability: | |
| stable in most media | |
Organoleptic Properties:
| Odor Type: coffee | |
| Odor Strength: | high , recommend smelling in a 0.10 % solution or less |
| Substantivity: | 96 hour(s) at 100.00 % |
| fermented coffee yeasty bread rye bread | |
| Odor Description: at 0.10 % in dipropylene glycol. | fermented coffee yeast dark rye bread Luebke, William tgsc, (1987) |
| Flavor Type: coffee | |
| coffee bready yeasty fermented | |
| Taste Description: | coffee bready yeasty fermented Luebke, William tgsc, (1987) |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| Diisoamyl Thiomalate |
| Parchem |
| diisoamyl thiomalate |
| Penta International |
| DIISOAMYL THIOMALATE |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the CSA |
Safety Information:
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | flavoring agents | ||
| Recommendation for diisoamyl thiomalate usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.012 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | ND (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 160 (μg/person/day) | ||
| Threshold of Concern: | 90 (μg/person/day) | ||
| Structure Class: | III | ||
| 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 Flavor Ingredient Library | |||
| publication number: 22 | |||
| Click here to view publication 22 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 0.40000 | 2.00000 | |
| beverages(nonalcoholic): | 0.20000 | 1.00000 | |
| beverages(alcoholic): | 0.20000 | 1.00000 | |
| breakfast cereal: | 0.20000 | 1.00000 | |
| cheese: | 0.40000 | 2.00000 | |
| chewing gum: | - | - | |
| condiments / relishes: | 0.20000 | 1.00000 | |
| confectionery froastings: | 0.40000 | 2.00000 | |
| egg products: | - | - | |
| fats / oils: | 0.20000 | 1.00000 | |
| fish products: | 0.10000 | 0.40000 | |
| frozen dairy: | 0.40000 | 2.00000 | |
| fruit ices: | 0.40000 | 2.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | 1.00000 | 5.00000 | |
| hard candy: | - | - | |
| imitation dairy: | 0.40000 | 2.00000 | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | 1.00000 | 2.00000 | |
| milk products: | 0.40000 | 2.00000 | |
| nut products: | - | - | |
| other grains: | 0.20000 | 1.00000 | |
| poultry: | 1.00000 | 2.00000 | |
| processed fruits: | 0.20000 | 2.00000 | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 1.00000 | 2.00000 | |
| snack foods: | 1.00000 | 2.00000 | |
| soft candy: | - | - | |
| soups: | 0.60000 | 2.00000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | 0.20000 | 1.00000 | |
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 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 (EFSA, 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): | 0.40000 | 2.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 0.20000 | 1.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 0.40000 | 2.00000 | |
| Processed fruit (04.1): | 0.30000 | 1.50000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 0.40000 | 2.00000 | |
| Chewing gum (05.0): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 0.20000 | 1.00000 | |
| Bakery wares (07.0): | 0.40000 | 2.00000 | |
| Meat and meat products, including poultry and game (08.0): | 0.10000 | 0.40000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 0.10000 | 0.40000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 0.20000 | 1.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 0.40000 | 2.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 0.20000 | 1.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 0.40000 | 2.00000 | |
| Ready-to-eat savouries (15.0): | 1.00000 | 5.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 0.20000 | 1.00000 | |
Safety References:
| European Food Safety Athority(EFSA): | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| European Food Safety Authority (EFSA) reference(s): | |
| Flavouring Group Evaluation 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009) View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 91, Revision 1 (FGE.91Rev1): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev3 (2011) View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 91, Revision 2 (FGE.91Rev2): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by the JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev5 (2012) View page or View pdf | |
| Scientific Opinion on Flavouring Group Evaluation 91, Revision 3 (FGE.91Rev3): consideration of aliphatic, aromatic and a,ß-unsaturated sulfides and thiols evaluated by JECFA (53rd, 61st, 68th and 76th meetings), structurally related to substances in FGE.08Rev5 View page or View pdf | |
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 68084-03-7 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 106530 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 3 |
| bis(3-methylbutyl) 2-sulfanylbutanedioate | |
| Chemidplus: | 0068084037 |
References:
| bis(3-methylbutyl) 2-sulfanylbutanedioate | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 106530 |
| Pubchem (sid): | 135063772 |
Other Information:
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| FDA Substances Added to Food (formerly EAFUS): | View |
| HMDB (The Human Metabolome Database): | HMDB32223 |
| FooDB: | FDB009296 |
| ChemSpider: | View |
Potential Blenders and core components note
Potential Uses:
| bread rye bread | FL | |
| coffee | FL | |
| yeast | FL |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| butanedioic acid, 2-mercapto-, bis(3-methylbutyl) ester | |
| butanedioic acid, mercapto-, bis(3-methylbutyl) ester | |
| coffee thiomalate | |
| diisopentyl thiomalate | |
| mercaptobutane dioic acid bis(3-methyl butyl) ester | |
| mercaptobutanedioic acid bis(3-methylbutyl) ester | |
| bis(3- | methyl butyl) mercaptosuccinate |
| bis(3- | methylbutyl) 2-sulfanylbutanedioate |
| bis(3- | methylbutyl) 2-sulfanylsuccinate |
| bis(3- | methylbutyl) mercaptosuccinate |