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3-mercaptohexyl acetate
General Material Information
| Preferred name | 3-mercaptohexyl acetate |
| Trivial Name | 3-Sulfanylhexyl acetate |
| Short Description | 3-sulfanylhexyl acetate |
| Formula | C8 H16 O2 S |
| CAS Number | 136954-20-6 |
| FEMA Number | 3851 |
| Flavis Number | 12.234 |
| FDA UNII | 2N346IQC0M |
| Nikkaji Number | J676.705B |
| MDL | MFCD00792516 |
| xLogP3-AA | 2.10 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 554 3-mercaptohexyl acetate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 136954-20-6 ; 3-MERCAPTOHEXYL ACETATE |
| 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
| Leffingwell: | Chirality or Article |
| 3-sulfanylhexyl acetate | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 518810 |
| Pubchem (sid): | 135215473 |
| Flavornet: | 136954-20-6 |
| Publications by Perfumer & Flavorist | |
| Organoleptic Characteristics of Flavor Materials | |
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 |
| CHEBI: | View |
| HMDB (The Human Metabolome Database): | Search |
| FooDB: | FDB018425 |
| YMDB (Yeast Metabolome Database): | YMDB01416 |
| Export Tariff Code: | 2930.90.9190 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | 3-Mercaptohexyl acetate |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 176.27891540527 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 8.246 to 8.288 |
| Refractive Index | 1.462 to 1.472 @ 20 °C |
| Acid Value | 3 max KOH/g |
| Vapor Pressure | 0.049 mmHg @ 25 °C |
| Flash Point TCC Value | 101.11 °C TCC |
| logP (o/w) | 2.539 est |
| Solubility | |
| alcohol | Yes |
| water, 284.5 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Fruity | |
| floral, fruity, pear, tropical, passion fruit, blackberry, raspberry, currant bud black currant bud | |
| Odor strength | high , recommend smelling in a 0.10 % solution or less |
| Substantivity | 181 hour(s) at 100.00 % |
| Luebke, William tgsc, (2017) | At 0.10 % in dipropylene glycol. floral fruity pear tropical passion fruit blackberry raspberry black currant bud |
| Flavor Type: Tropical | |
| sulfurous, fruit tropical fruit, passion fruit, currant bud black currant bud, roasted, meaty, onion, durian | |
| Luebke, William tgsc, (2017) | Sulfurous tropical fruit passion fruit black currant bud roasted meaty onion durian |
| Use: tropical fruits at 0.5-1ppm; and for roasted savory notes in chicken, pork. Boiling point 240 °C. Flash point 73 °C. The impurities are believed to be:- 3-mercaptohexan-1-ol (3-Thiohexanol, Fema 3850 and 3-acetylthiohexyl acetate (Fema 3816). | Tropical |
| Useful in: fruity citrus, fruity yellow, fruity tropical. | Tropical fruit, passion fruit, black currant, roasted meat |
| Useful in: allium, meat, citrus, yellow fruit, tropical fruit | Sulfurous, Tropical Fruits, Onion, Durian |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Flavoring purposes | Chicken , Citrus , Fruit tropical fruit , Pork , Roasted , Savory |
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 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 3-mercaptohexyl acetate usage levels up to: | |||
| 0.1000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | ND (μg/capita/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: 18 | |||
| Click here to view publication 18 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 0.01000 | 0.10000 | |
| beverages(nonalcoholic): | 0.00500 | 0.05000 | |
| beverages(alcoholic): | 0.01000 | 0.10000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | 0.05000 | 0.30000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | 0.01000 | 0.10000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 0.01000 | 0.10000 | |
| fruit ices: | 0.01000 | 0.10000 | |
| gelatins / puddings: | 0.01000 | 0.10000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 0.01000 | 0.10000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | 0.00010 | 0.00100 | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | 0.01000 | 0.10000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | 0.01000 | 0.05000 | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | 0.01000 | 0.10000 | |
| soups: | - | - | |
| 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 |
| 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 |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):136954-20-6 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :518810 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| 3-sulfanylhexyl acetate |
| Chemidplus:0136954206 |