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isobutyl-3-(methyl thio) butyrate
General Material Information
| Preferred name | isobutyl-3-(methyl thio) butyrate |
| Trivial Name | 2-Methylpropyl 3-(methylthio)butanoate |
| Short Description | (+/-)-isobutyl 3-methylthiobutyrate |
| Formula | C9 H18 O2 S |
| CAS Number | 127931-21-9 |
| FEMA Number | 4150 |
| Flavis Number | 12.214 |
| FDA UNII | 3JQI3X5245 |
| xLogP3-AA | 2.50 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1677 (+/-)-isobutyl 3-methylthiobutyrate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 127931-21-9 ; (+/-)-ISOBUTYL 3-METHYLTHIOBUTYRATE |
| Synonyms |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
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): | HMDB32346 |
| FooDB: | FDB009642 |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 190.30586242676 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.281 to 7.331 |
| Refractive Index | 1.458 to 1.464 @ 20 °C |
| Boiling Point | 92 to 98°C @ 760 mm Hg |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.026 mmHg @ 25 °C |
| Flash Point TCC Value | 87.78 °C TCC |
| logP (o/w) | 2.568 est |
| Solubility | |
| alcohol | Yes |
| water, 211.8 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Fruity | |
| pungent, dry, strawberry, sweet | |
| General comment | At 0.10 % in propylene glycol. pungent dry strawberry sweet |
Potential Uses
| Applications | |
| Odor purposes | Fruit, Galbanum, Strawberry |
| Flavoring purposes | Cheese, Dairy, Fruit tropical fruit |
Safety Information
Safety information
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 36/38 - Irritating to skin and eyes. 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. | |
| 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: | |||
| flavor and fragrance agents | |||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for isobutyl-3-(methyl thio) butyrate usage levels up to: | |||
| 0.5000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.12 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 160 (μg/person/day) | ||
| NOEL (No Observed Effect Level): | 1.4 (mg/kg bw per day) | ||
| Threshold of Concern: | 1800 (μg/person/day) | ||
| Structure Class: | I | ||
| 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: | 0.02000 | 2.00000 | |
| beverages(nonalcoholic): | 0.02000 | 1.00000 | |
| beverages(alcoholic): | 0.02000 | 1.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | 0.02000 | 1.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | 0.02000 | 1.00000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 0.02000 | 1.00000 | |
| fruit ices: | 0.02000 | 1.00000 | |
| gelatins / puddings: | 0.02000 | 1.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 0.02000 | 1.00000 | |
| imitation dairy: | 0.02000 | 1.00000 | |
| instant coffee / tea: | - | - | |
| jams / jellies: | 0.02000 | 1.00000 | |
| meat products: | - | - | |
| milk products: | 0.02000 | 1.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | 0.02000 | 1.00000 | |
| processed vegetables: | 0.02000 | 1.00000 | |
| reconstituted vegetables: | 0.02000 | 1.00000 | |
| seasonings / flavors: | 0.02000 | 1.00000 | |
| snack foods: | - | - | |
| soft candy: | 0.02000 | 1.00000 | |
| soups: | - | - | |
| sugar substitutes: | 0.02000 | 1.00000 | |
| sweet sauces: | - | - | |
| 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 (05.3): | - | - | |
| 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 8 (FGE.08)[1]: Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical group 20 View page or View pdf |
| Flavouring Group Evaluation 74 (FGE.74)[1]: Consideration of Simple Aliphatic Sulphides and Thiols evaluated by JECFA (61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08 (2008) View page or View pdf |
| Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| 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 |
| Flavouring Group Evaluation 08 Rev2 (FGE.08 Rev2): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 08, Revision 5 (FGE.08Rev5): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :54281757 |
| National Institute of Allergy and Infectious Diseases:Data |
| isobutyl 3-methylsulfanylbutanoate |
| Chemidplus:0127931219 |