Articles:
3-sulfanylhexanal
Notes:
None found
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Chemical sources Association Inc Exchange of knowledge Need This Item for Flavor? You can contact the Chemical Sources Association. Events Links Product(s):
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| CAS Number: | 51755-72-7 |  3D/inchi
|
| FDA UNII: | 7YS9XL4686 | |
| Nikkaji Web: | J740.294E | |
| XlogP3-AA: | 1.30 (est) | |
| Molecular Weight: | 132.22584000 | |
| Formula: | C6 H12 O S | |
| NMR Predictor: | Predict (works with chrome, Edge or firefox) | |
| EFSA/JECFA Comments: | Stereoisomeric composition to be specified. Secondary components: 5 % Trans-2-hexenal, 1 % 3-mercaptohexenal diethyl ether, 1 % dimers. Racemate (EFFA, 2012j). Secondary components: 5 % Trans-2-hexenal, 1 % 3-Mercaptohexenal diethyl ether, 1 % dimers. | |
Category: flavoring agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| 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: | 1929 3-mercaptohexanal |
| DG SANTE Food Flavourings: | 12.250 3-mercaptohexanal |
| FEMA Number: | 4585 3-mercaptohexanal |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 51755-72-7 ; 3-MERCAPTOHEXANAL |
Physical Properties:
| Appearance: | colorless clear liquid (est) |
| Assay: | 92.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.97300 to 1.08300 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.096 to 9.012 |
| Refractive Index: | 1.51500 to 1.52500 @ 20.00 °C. |
| Boiling Point: | 183.00 to 185.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 41.00 to 42.00 °C. @ 2.00 mm Hg |
| Vapor Pressure: | 0.682000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 151.00 °F. TCC ( 66.11 °C. ) |
| logP (o/w): | 1.829 (est) |
| Soluble in: | |
| alcohol | |
| water, 3386 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Description: | sharp onion |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| Axsyn |
| For experimental / research use only. |
| Hexanal, 3-mercapto- |
| Parchem |
| 3-mercaptohexanal |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the CSA |
Safety Information:
| 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-mercaptohexanal usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.012 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 1900 (μg/person/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: 24 | |||
| Click here to view publication 24 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | 0.01000 | 0.05000 | |
| beverages(alcoholic): | 0.01000 | 0.05000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 0.02000 | 0.10000 | |
| imitation dairy: | - | - | |
| 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: | - | - | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| 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): | 0.05000 | 0.25000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 0.05000 | 0.25000 | |
| Edible ices, including sherbet and sorbet (03.0): | 0.50000 | 2.50000 | |
| Processed fruit (04.1): | 0.05000 | 0.25000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | 0.05000 | 0.25000 | |
| Confectionery (05.0): | 5.00000 | 25.00000 | |
| Chewing gum (05.0): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | - | - | |
| Bakery wares (07.0): | 0.50000 | 2.50000 | |
| Meat and meat products, including poultry and game (08.0): | 0.05000 | 0.25000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 0.05000 | 0.25000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 0.05000 | 0.25000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | - | - | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 5.00000 | 25.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 5.00000 | 25.00000 | |
| Ready-to-eat savouries (15.0): | 0.05000 | 0.25000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 0.05000 | 0.25000 | |
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 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 : | 527445 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 3 |
| 3-sulfanylhexanal | |
| Chemidplus: | 0051755727 |
References:
| Leffingwell: | Chirality or Article |
| 3-sulfanylhexanal | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 527445 |
| Pubchem (sid): | 125694189 |
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): | Search |
| ChemSpider: | View |
| FAO: | 3-Mercaptohexanal |
Potential Blenders and core components note
Potential Uses:
| None Found |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| hexanal, 3-mercapto- | |
| 3- | sulfanyl hexanal |
| 3- | sulfanylhexanal |