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S-(methyl thio) hexanoate
General Material Information
| Preferred name | S-(methyl thio) hexanoate |
| Trivial Name | Hexanethioic acid, S-methyl ester |
| Short Description | S-methyl hexanethioate |
| Formula | C7 H14 O S |
| CAS Number | 2432-77-1 |
| FEMA Number | 3862 |
| ECHA Number | 219-410-8 |
| FDA UNII | MC7G128ACI |
| Nikkaji Number | J125.770F |
| MDL | MFCD03426527 |
| xLogP3-AA | 2.60 (est) |
| NMR Predictor | External link |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 2432-77-1 ; S-METHYL HEXANETHIOATE |
| 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): | HMDB39465 |
| FooDB: | FDB019069 |
| Export Tariff Code: | 2915.60.9000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
| BOC Sciences | Carbosynth |
| LBB Specialties | Endeavour Specialty Chemicals |
| Excellentia International | Penta International |
| R C Treatt & Co Ltd | Robinson Brothers |
| Penta International Corporation | Taytonn ASCC |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 146.25277709961 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 7.789 to 7.873 |
| Refractive Index | 1.458 to 1.468 @ 20 °C |
| Boiling Point | 120 to 122°C @ 0 mm Hg |
| Boiling Point | 187 to 188°C @ 760 mm Hg |
| Vapor Pressure | 0.638 mmHg @ 25 °C |
| Flash Point TCC Value | 51.67 °C TCC |
| logP (o/w) | 2.897 est |
| Solubility | |
| alcohol | Yes |
| water, 1066 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Fruity | |
| fruity, ethereal, green, tropical, cabbage, cheesy, rancid, floral | |
| General comment | At 0.10 % in dipropylene glycol. fruity ethereal green tropical cabbage cheesy rancid floral green |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Grapefruit , Guava , Passion fruit |
| Flavoring purposes | Cheese , Citrus , Dairy , Fruit tropical fruit , Pineapple , Savory , Vegetable |
Safety Information
Safety information
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 10 - Flammable. R 36/38 - Irritating to skin and eyes. 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 | |
Safety in use information
| Category: | |||
| flavoring agents | |||
| Recommendation for S-(methyl thio) hexanoate usage levels up to: | |||
| not for fragrance use. | |||
| 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: 18 | |||
| Click here to view publication 18 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 0.10000 | 5.00000 | |
| beverages(nonalcoholic): | 0.10000 | 5.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | 0.10000 | 5.00000 | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 0.10000 | 5.00000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | 0.10000 | 5.00000 | |
| hard candy: | - | - | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | 0.10000 | 5.00000 | |
| milk products: | 0.10000 | 5.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 100.00000 | 1000.00000 | |
| snack foods: | - | - | |
| soft candy: | 0.10000 | 5.00000 | |
| soups: | 0.10000 | 5.00000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | 0.10000 | 5.00000 | |
Safety references
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):2432-77-1 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :75515 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 3272 |
| WGK Germany:3 |
| S-methyl hexanethioate |
| Chemidplus:0002432771 |