| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 42075-45-6 |
| ECHA EC Number: | 255-648-9 |
| FDA UNII: | 251520LC0C |
| Category: | flavor and fragrance agents |
| IUPAC Name: | S-tropical 2-thiobutyrate |
| InChI : | InChI=1/C6H12OS/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 |
| Std.InChI: | InChI=1S/C6H12OS/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 |
| InChIKey : | IAMIOPHEADLKFT-UHFFFAOYAJ |
| Std.InChIKey: | IAMIOPHEADLKFT-UHFFFAOYSA-N |
| SMILES : | CCC(C)C(=O)SC |
| Molar Refractivity : | 37.83 ± 0.3 cm3 (est) |
| Parachor : | 323.9 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.456 ± 0.02 (est) |
| Surface Tension : | 29.4 ± 3.0 dyne/cm (est) |
| Density : | 0.950 ± 0.06 g/cm3 (est) |
| Polarizability : | 14.99 ± 0.5 10-24cm3 (est) |
| 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: | 486 S-methyl 2-methylbutanethioate |
| FEMA Number: | 3708 S-methyl 2-methylbutanethioate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 42075-45-6 ; METHYL 2-METHYLTHIOBUTYRATE |
| Appearance: | colorless clear liquid (est) |
| Assay: | 97.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Boiling Point: | 153.00 to 158.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 2.672000 mmHg @ 25.00 °C. (est) |
| Vapor Density: | 4.6 ( Air = 1 ) |
| Flash Point: | 109.00 °F. TCC ( 42.78 °C. ) |
| logP (o/w): | 2.232 (est) |
| Soluble in: | |
| alcohol | |
| fats | |
| water, 3701 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| None found |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 10 - Flammable. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 - Wear suitable 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 | |
| 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 S-tropical 2-thiobutyrate usage levels up to: | |||
| 0.1000 % in the fragrance concentrate. | |||
| 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: 13 | |||
| Click here to view publication 13 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | - | - | |
| beverages(alcoholic): | - | 0.50000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | 0.30000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 0.30000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | 0.50000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 0.50000 | |
| imitation dairy: | - | 0.30000 | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | 0.30000 | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
| 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 :65285 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 3272 |
| WGK Germany:3 |
| S-methyl 2-methylbutanethioate |
| Chemidplus:0042075456 |
| Leffingwell: | Chirality or Article |
| S-methyl 2-methylbutanethioate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 42075-45-6 |
| Pubchem (cid): | 65285 |
| Pubchem (sid): | 135021581 |
| (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): | Search |
| Export Tariff Code: | 2930.90.9190 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | S-Methyl 2-methylbutanethioate |
| butanethioic acid, 2-methyl-, S-methyl ester | |
| S- | methy-2-methyl thiobutyrate |
| S- | methyl (2-methyl)thiobutyrate |
| S- | methyl 2-(methyl thio) butyrate |
| S- | methyl 2-(methylthio) butyrate |
| S- | methyl 2-methyl (thiobutyrate) |
| S- | methyl 2-methyl butane thioate |
| S- | methyl 2-methyl butanethioate |
| S- | methyl 2-methyl(thiobutyrate) |
| S- | methyl 2-methylbutanethioate |
| S- | methyl 2-methylthiobutyrate |
| 2- | methyl butane thioic acid S-methyl ester |
| 2- | methyl butanethioic acid S-methyl ester |
| S- | methyl thio 2-methyl butyrate |
| 2- | methyl-1-methyl sulfanyl butan-1-one |
| S- | methyl-2-methyl thiobutyrate |
| S- | methylthio 2-methyl butyrate |
| S- | methylthio 2-methylbutyrate |
| S- | methylthiol 2-methylbutyrate |
| None found yet. Try the PubMed Search. |
