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3-tetrahydrothiophenone
General Material Information
| Preferred name | 3-tetrahydrothiophenone |
| Trivial Name | Tetrahydrothiophen-3-one |
| Short Description | 4,5-dihydro-3(2H)-thiophenone |
| Formula | C4 H6 O S |
| CAS Number | 1003-04-9 |
| FEMA Number | 3266 |
| Flavis Number | 15.012 |
| ECHA Number | 213-698-9 |
| FDA UNII | 0E9MKH53DV |
| Nikkaji Number | J150.108I |
| Beilstein Number | 00105201 |
| MDL | MFCD00005412 |
| COE Number | 2337 |
| xLogP3-AA | 0.40 (est) |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 498 4,5-dihydro-3(2H)-thiophenone |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 1003-04-9 ; 4,5-DIHYDRO-3(2H)THIOPHENONE |
| 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 |
Literature & References
| thiolan-3-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 1003-04-9 |
| Pubchem (cid): | 61252 |
| Pubchem (sid): | 135016881 |
| Publications by US Patents | |
| 3,952,024 - Furfurylthioacetone | |
| Certain 2,5-dimethyl-3-thiopyrazines | |
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): | HMDB31242 |
| FooDB: | FDB003269 |
| Export Tariff Code: | 2914.70.0090 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | 4,5-Dihydro-3(2H)-thiophenone |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 102.15602111816 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 10.002 to 10.043 |
| Refractive Index | 1.527 to 1.531 @ 20 °C |
| Boiling Point | 86 to 87°C @ 25 mm Hg |
| Vapor Pressure | 1.161 mmHg @ 25 °C |
| Vapor Density | 1 |
| Flash Point TCC Value | 77.22 °C TCC |
| logP (o/w) | 0.222 est |
| Shelf life | 12 months (or longer if stored properly.) |
| Storage notes | Store under nitrogen. |
| Solubility | |
| alcohol | Yes |
| water, 1.924e+005 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Alliaceous | |
| garlic, meaty, green, vegetable, clam, buttery, alliaceous, cooked | |
| General comment | At 0.10 % in dipropylene glycol. garlic meaty green vegetables clams buttery |
| Mosciano, Gerard P&F 15, No. 1, 19, (1990) | Alliaceous, cooked meaty with green vegetable nuances |
| Flavor Type: Alliaceous | |
| alliaceous, onion, garlic, coffee, chive, cooked, meaty, vegetable | |
| General comment | Alliaceous onion garlic coffee chive |
| Mosciano, Gerard P&F 15, No. 1, 19, (1990) | At 15.00 ppm. Onion, garlic, cooked meaty with vegetable nuances |
| Used for roast & HVP flavors; at 0.5-5 ppm; used in coffee, chocolate, roast nut, toasted cereal, meat, spice, soup and savory flavours. Normal use levels in finished consumer product: 0.01-1 ppm. | Roasted |
| Useful in: brown nuts, brown coffee, brown others, dairy, vanilla, savory vegetable, savory meat, fruity yellow. | Onion, Garlic, Sulfurous, Egg |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Flavoring purposes | Cereal , Chocolate , Clam , Coffee , Garlic , Meat , Nut , Onion , Savory , Savory , Soup , Spice |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. 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 3-tetrahydrothiophenone usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.44 (μg/capita/day) | ||
| Structure Class: | II | ||
| 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: 5 | |||
| Click here to view publication 5 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | - | 1.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | 1.00000 | |
| cheese: | - | - | |
| chewing gum: | - | 1.00000 | |
| condiments / relishes: | - | 1.00000 | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 1.00000 | |
| fruit ices: | - | 1.00000 | |
| gelatins / puddings: | - | 1.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | 1.00000 | |
| hard candy: | - | 1.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | 1.00000 | |
| milk products: | - | 1.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| soups: | - | 1.00000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
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 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 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 the safety and efficacy of thiazoles, thiophene, thiazoline and thienyl derivatives (chemical group 29): 3-acetyl-2,5-dimethylthiophene when used as a flavouring for all animal species View page or View pdf |
| Safety and efficacy of thiazoles, thiophene and thiazoline belonging to chemical group 29 when used as flavourings for all animal species View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):1003-04-9 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :61252 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| thiolan-3-one |
| Chemidplus:0001003049 |