| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 50746-10-6 |
| FDA UNII: | 52GQ058752 |
| Category: | flavoring agents |
| IUPAC Name: | 3-mercapto-3-methyl butyl formate |
| InChI : | InChI=1/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3 |
| Std.InChI: | InChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3 |
| InChIKey : | VTAPYUYITKYXJB-UHFFFAOYAG |
| Std.InChIKey: | VTAPYUYITKYXJB-UHFFFAOYSA-N |
| SMILES : | CC(C)(CCOC=O)S |
| MDL: | MFCD08457872 |
| Molar Refractivity : | 39.64 ± 0.3 cm3 (est) |
| Parachor : | 346.3 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.457 ± 0.02 (est) |
| Surface Tension : | 32.2 ± 3.0 dyne/cm (est) |
| Density : | 1.019 ± 0.06 g/cm3 (est) |
| Polarizability : | 15.71 ± 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: | 549 3-mercapto-3-methylbutyl formate |
| DG SANTE Food Flavourings: | 12.138 3-mercapto-3-methylbutyl formate |
| FEMA Number: | 3855 3-mercapto-3-methylbutyl formate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 50746-10-6 ; 3-MERCAPTO-3-METHYLBUTYL FORMATE |
| Appearance: | colorless clear liquid (est) |
| Assay: | 95.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 1.03000 @ 25.00 °C. |
| Refractive Index: | 1.46200 to 1.47200 @ 20.00 °C. |
| Boiling Point: | 181.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.419000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 149.00 °F. TCC ( 65.00 °C. ) |
| logP (o/w): | 1.629 (est) |
| Soluble in: | |
| acetone | |
| alcohol | |
| water | |
| water, 3177 mg/L @ 25 °C (est) | |
| None found |
| BOC Sciences |
| For experimental / research use only. |
| 3-Mercapto-3-methyl-1-butyl formate 95% |
| Charkit Chemical |
| MERCAPTO-3-METHYLBUTYLFORMATE, 3- 1% IN TRIACETIN M01005 |
| Charkit Chemical |
| MERCAPTO-3-METHYLBUTYLFORMATE, 3- FEMA 3855 |
| DeLong Chemicals America |
| (3-Methyl-3-sulfanylbutyl) formate |
| Endeavour Specialty Chemicals |
| 3-Mercapto-3-methyl-1-butyl-1-formate 98% F&F |
| Speciality Chemical Product Groups |
| Penta International |
| 3-MERCAPTO-3-METHYLBUTYL FORMATE |
| R C Treatt & Co Ltd |
| 3-Mercapto-3-methylbutyl formate Kosher Odor: Sulphurous, catty, caramelised onion; roast coffee, roast meat, with a tropical nuance on dilution |
| Robinson Brothers |
| 3-Mercapto-3-methyl-1-butyl-1-formate F&F |
| https://www.robinsonbrothers.uk/chemistry-competences |
| Sigma-Aldrich |
| For experimental / research use only. |
| 3-Mercapto-3-methylbutyl formate analytical reference material |
| Taytonn ASCC |
| 3-Mercapto-3-methylbutyl Formate Odor: Roast, Herbal/ Herbaceous, Fruity, Sweaty |
| 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 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 | |
| Category: | |||
| flavoring agents | |||
| Recommendation for 3-mercapto-3-methyl butyl formate usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.12 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 0.10 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 15 (μg/person/day) | ||
| Threshold of Concern: | 90 (μg/person/day) | ||
| Structure Class: | III | ||
| 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: | 0.00010 | 5.00000 | |
| beverages(nonalcoholic): | 0.00001 | 5.00000 | |
| beverages(alcoholic): | 0.00010 | 0.08000 | |
| breakfast cereal: | 0.02000 | 5.00000 | |
| cheese: | - | - | |
| chewing gum: | 0.00010 | 0.10000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | 0.00010 | 0.04000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 0.03000 | 5.00000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | 0.10000 | 5.00000 | |
| hard candy: | 0.00010 | 0.10000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | 0.00010 | 0.04000 | |
| jams / jellies: | - | - | |
| meat products: | 0.10000 | 5.00000 | |
| milk products: | 0.00010 | 5.00000 | |
| nut products: | 0.00010 | 0.00100 | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 100.00000 | 1000.00000 | |
| snack foods: | - | - | |
| soft candy: | 0.00010 | 5.00000 | |
| soups: | 0.10000 | 5.00000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | 0.10000 | 5.00000 | |
| 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): | 0.03000 | 1.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | - | - | |
| Edible ices, including sherbet and sorbet (03.0): | - | - | |
| Processed fruit (04.1): | - | - | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | 0.00010 | 0.00100 | |
| Confectionery (05.0): | 0.00010 | 1.00000 | |
| Chewing gum (05.3): | 0.00100 | 0.10000 | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 0.02000 | 1.00000 | |
| Bakery wares (07.0): | 0.00010 | 1.00000 | |
| Meat and meat products, including poultry and game (08.0): | 0.10000 | 1.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | - | - | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 0.10000 | 1.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | - | - | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 0.00001 | 1.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 0.00001 | 0.08000 | |
| Ready-to-eat savouries (15.0): | - | - | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | - | - | |
| 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 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009) 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 91, Revision 1 (FGE.91Rev1): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev3 (2011) 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 |
| Statement on List of Representative Substances for Testing.The current Statement lays down a list of substances in sub-groups with representative substances for which additional data are required prior to their evaluation through the Procedure (Regulation (EC) No 1565/2000). View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 91, Revision 2 (FGE.91Rev2): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by the JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev5 (2012) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 91, Revision 3 (FGE.91Rev3): consideration of aliphatic, aromatic and a,�-unsaturated sulfides and thiols evaluated by JECFA (53rd, 61st, 68th and 76th meetings), structurally related to substances in FGE.08Rev5 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 :526487 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| (3-methyl-3-sulfanylbutyl) formate |
| Chemidplus:0050746106 |
| (3-methyl-3-sulfanylbutyl) formate | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 526487 |
| Pubchem (sid): | 135212199 |
| Flavornet: | 50746-10-6 |
| (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): | HMDB36193 |
| FooDB: | FDB015048 |
| Export Tariff Code: | 2930.90.9999 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | 3-Mercapto-3-methylbutyl formate |
| For Odor |
| acidic |
2- methyl-2-pentenoic acidFL/FR |
| cheesy |
iso valeric acidFL/FR |
| valeric acid FL/FR |
| floral |
| neryl isovalerate FL/FR |
| phenethyl hexanoate FL/FR |
| fruity |
| propyl butyrate FL/FR |
| green |
| hexanal (aldehyde C-6) FL/FR |
| thiogeraniol FL/FR |
| spicy |
| cumin seed oil FL/FR |
(±)-1,2,5,6- tetrahydrocuminic acidFL/FR |
| sulfurous |
4- methoxy-2-methyl butane thiolFL/FR |
| waxy |
2- methyl heptanoic acidFL/FR |
| For Flavor |
| No flavor group found for these |
(Z)-3- hexenoic acidFL |
(±)-1,2,5,6- tetrahydrocuminic acidFL/FR |
| acidic |
| acidic |
| valeric acid FL/FR |
| cheesy |
iso valeric acidFL/FR |
| earthy |
| difurfuryl sulfide FL |
| fruity |
| ethyl 3-oxohexanoate FL |
| neryl isovalerate FL/FR |
| propyl butyrate FL/FR |
| green |
| hexanal (aldehyde C-6) FL/FR |
| thiogeraniol FL/FR |
| herbal |
| buchu oil fractions FL |
| sour |
3- methyl valeric acidFL |
2- methyl-2-pentenoic acidFL/FR |
| spicy |
| cumin seed oil FL/FR |
| sulfurous |
| furfuryl thiopropionate FL |
4- methoxy-2-methyl butane thiolFL/FR |
| waxy |
2- methyl heptanoic acidFL/FR |
| phenethyl hexanoate FL/FR |
| 1- | butanol, 3-mercapto-3-methyl-, formate |
| formic acid 3-mercaptoisopentyl ester | |
| 3- | mercapto-3-methyl-1-butyl-1-formate |
| 3- | mercapto-3-methylbutyl formate |
| mercaptomethyl butyl formate | |
| mercaptomethylbutyl formate | |
| 3- | methyl-3-sulfanylbutyl formate |
| (3- | methyl-3-sulfanylbutyl) formate |
