| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 156472-94-5 |
| FDA UNII: | Y86NFY8S7J |
| Category: | flavor and fragrance agents |
| IUPAC Name: | ethyl 3-mercaptobutyrate |
| InChI : | InChI=1/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3 |
| Std.InChI: | InChI=1S/C6H12O2S/c1-3-8-6(7)4-5(2)9/h5,9H,3-4H2,1-2H3 |
| InChIKey : | FPBCNQQYLDBWMH-UHFFFAOYAF |
| Std.InChIKey: | FPBCNQQYLDBWMH-UHFFFAOYSA-N |
| SMILES : | CCOC(=O)CC(C)S |
| Molar Refractivity : | 39.47 ± 0.3 cm3 (est) |
| Parachor : | 344.8 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.455 ± 0.02 (est) |
| Surface Tension : | 31.5 ± 3.0 dyne/cm (est) |
| Density : | 1.018 ± 0.06 g/cm3 (est) |
| Polarizability : | 15.64 ± 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: | 1294 (�)ethyl 3-mercaptobutyrate |
| DG SANTE Food Flavourings: | 12.255 ethyl 3-mercaptobutyrate |
| FEMA Number: | 3977 (+/-)-ethyl 3-mercaptobutyrate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 156472-94-5 ; ETHYL 3-MERCAPTOBUTYRATE |
| Appearance: | colorless clear liquid (est) |
| Assay: | 97.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 1.01100 to 1.02100 @ 20.00 °C. |
| Pounds per Gallon - (est).: | 8.422 to 8.506 |
| Refractive Index: | 1.44800 to 1.45300 @ 20.00 °C. |
| Boiling Point: | 188.00 °C. @ 760.00 mm Hg |
| Acid Value: | 2.00 max. KOH/g |
| Vapor Pressure: | 0.567000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 157.00 °F. TCC ( 69.44 °C. ) |
| logP (o/w): | 1.726 (est) |
| Soluble in: | |
| alcohol | |
| water, 2642 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| None found |
| Axsyn |
| For experimental / research use only. |
| Butanoic acid,3-mercapto-, ethyl ester |
| BOC Sciences |
| For experimental / research use only. |
| 3-mercaptoacetic ethyl butyrate |
| Parchem |
| ethyl 3-mercaptobutyrate |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the Chemical Sources Association |
| 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: | |||
| 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 ethyl 3-mercaptobutyrate usage levels up to: | |||
| 0.0500 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 3.40 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 4.00 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 348 (μg/person/day) | ||
| NOEL (No Observed Effect Level): | 0.7 (mg/kg bw per 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: 20 | |||
| Click here to view publication 20 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 0.50000 | 1.00000 | |
| beverages(nonalcoholic): | 0.20000 | 0.40000 | |
| beverages(alcoholic): | 0.20000 | 0.40000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | 1.00000 | 2.00000 | |
| condiments / relishes: | 0.20000 | 0.40000 | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 0.30000 | 0.60000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | 0.30000 | 0.60000 | |
| granulated sugar: | - | - | |
| gravies: | 0.20000 | 0.40000 | |
| hard candy: | 0.40000 | 0.80000 | |
| imitation dairy: | 0.20000 | 0.40000 | |
| instant coffee / tea: | 0.20000 | 0.40000 | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | 0.20000 | 0.40000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | 0.30000 | 0.60000 | |
| soups: | 0.20000 | 0.40000 | |
| 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): | 0.60000 | 2.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 0.04000 | 1.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 0.50000 | 2.00000 | |
| Processed fruit (04.1): | - | - | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | 0.20000 | 1.50000 | |
| Confectionery (05.0): | 0.75000 | 2.00000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 0.62000 | 1.00000 | |
| Bakery wares (07.0): | 0.80000 | 2.00000 | |
| Meat and meat products, including poultry and game (08.0): | 0.73000 | 1.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 0.10000 | 1.00000 | |
| Eggs and egg products (10.0): | 0.08000 | 1.00000 | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 0.45000 | 1.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | - | - | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 0.50000 | 1.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 0.10000 | 2.00000 | |
| Ready-to-eat savouries (15.0): | 1.10000 | 5.00000 | |
| 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 74 (FGE.74)[1]: Consideration of Simple Aliphatic Sulphides and Thiols evaluated by JECFA (61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08 (2008) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 74, Revision 1 (FGE.74Rev1): Consideration of Simple Aliphatic Sulphides and Thiols evaluated by the JECFA (53rd and 61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08Rev1 (2009) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 74, Revision 2 (FGE.74Rev2): Consideration of Simple Aliphatic Sulphides and Thiols evaluated by the JECFA (53rd and 61st meeting) Structurally related to Aliphatic and Alicyclic Mono-, Di-, Tri-, and Polysulphides with or without Additional Oxygenated Functional Groups from Chemical Group 20 evaluated by EFSA in FGE.08Rev3 (2011) View page or View pdf |
| EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids (CEF) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 74, Revision 4 (FGE.74Rev4): Consideration of aliphatic sulphides and thiols evaluated by JECFA (53rd and 61st meeting) structurally related to aliphatic and alicyclic mono-, di-, tri- and polysulphides with or without additional oxygenated functional groups from chemical group 20 evaluated by EFSA 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 :9833996 |
| National Institute of Allergy and Infectious Diseases:Data |
| ethyl 3-sulfanylbutanoate |
| Chemidplus:0156472945 |
| ethyl 3-sulfanylbutanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 9833996 |
| Pubchem (sid): | 135331100 |
| (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): | HMDB32271 |
| FooDB: | FDB009396 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| For Odor |
| balsamic |
| valerian rhizome absolute FL/FR |
| coffee |
| coffee difuran FL/FR |
| furfuryl mercaptan FL/FR |
| honey |
| phenoxyacetic acid FL/FR |
| sulfurous |
| cocoa essence FL/FR |
| furfuryl thioacetate FL/FR |
| For Flavor |
| No flavor group found for these |
1,2- butane dithiolFL |
(Z+E)-2,5- dimethyl-3-tetrahydrofuran thiolFL |
(Z+E)-2,5- dimethyl-3-thioacetoxytetrahydrofuranFL |
| methyl dihydrofuran thiol FL |
| methyl methane thiosulfonate FL |
| phenoxyacetic acid FL/FR |
| alliaceous |
| alliaceous |
1,3- butane dithiolFL |
| chocolate |
| cocoa essence FL/FR |
| coffee |
| coffee difuran FL/FR |
| furfuryl mercaptan FL/FR |
| methyl furfuryl thiol FL |
| fruity |
| tamarindus indica extract FL |
| valerian rhizome absolute FL/FR |
| meaty |
(R,S)-2- mercapto-3-butanolFL |
bis(2- methyl-3-furyl) disulfideFL |
S-(2- methyl-3-furyl) ethane thioateFL |
2- methyl-3-thioacetoxytetrahydrofuranFL |
| phenolic |
2- ethyl benzene thiolFL |
| roasted |
| furfuryl thioacetate FL/FR |
| None Found |
| found in nature |
| ethyl 3-mercaptobutanoate | |
| (+/-)- | ethyl 3-mercaptobutyrate |
| (±) | ethyl 3-mercaptobutyrate |
| (±)- | ethyl 3-mercaptobutyrate |
| ethyl 3-sulfanylbutanoate | |
| 3- | mercapto-butyric acid ethyl ester |
| None found yet. Try the PubMed Search. |
