| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 37887-04-0 |
| ECHA EC Number: | 253-701-0 |
| FDA UNII: | 82S57584XS |
| CoE Number: | 760 |
| Category: | flavoring agents |
| IUPAC Name: | (R,S)-2-mercapto-3-butanol |
| InChI : | InChI=1/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+/m1/s1 |
| Std.InChI: | InChI=1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+/m1/s1 |
| InChIKey : | MJQWABQELVFQJL-DMTCNVIQBV |
| Std.InChIKey: | MJQWABQELVFQJL-DMTCNVIQSA-N |
| SMILES : | C[C@@H](O)[C@H](C)S |
| MDL: | MFCD00010271 |
| Molar Refractivity : | 29.92 ± 0.3 cm3 (est) |
| Parachor : | 254.6 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.472 ± 0.02 (est) |
| Surface Tension : | 32.2 ± 3.0 dyne/cm (est) |
| Density : | 0.993 ± 0.06 g/cm3 (est) |
| Polarizability : | 11.86 ± 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: | 546 2-mercapto-3-butanol |
| DG SANTE Food Flavourings: | 12.024 2-mercapto-3-butanol |
| FEMA Number: | 3502 2-mercapto-3-butanol |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| Appearance: | colorless clear liquid (est) |
| Assay: | 97.00 to 100.00 sum of isomers |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 1.00500 to 1.02000 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.363 to 8.487 |
| Refractive Index: | 1.47500 to 1.49000 @ 20.00 °C. |
| Boiling Point: | 53.00 °C. @ 10.00 mm Hg |
| Vapor Pressure: | 0.750000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 134.00 °F. TCC ( 56.67 °C. ) |
| logP (o/w): | 0.477 (est) |
| Soluble in: | |
| alcohol | |
| fats | |
| water, 3.195e+004 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| None found |
| 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 | |
| Category: | |||
| flavoring agents | |||
| Recommendation for (R,S)-2-mercapto-3-butanol usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 4.00 (μg/capita/day) | ||
| NOEL (No Observed Effect Level): | 1.9 (mg/kg bw per 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: 10 | |||
| Click here to view publication 10 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 0.20000 | |
| beverages(nonalcoholic): | - | - | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | 0.20000 | |
| hard candy: | - | - | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | 0.20000 | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | - | - | |
| snack foods: | - | - | |
| soft candy: | - | - | |
| soups: | - | 0.20000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | - | - | |
| 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 ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :641834 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 3336 |
| WGK Germany:3 |
| (2R,3S)-3-sulfanylbutan-2-ol |
| Chemidplus:0037887040 |
| (2R,3S)-3-sulfanylbutan-2-ol | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 37887-04-0 |
| Pubchem (cid): | 641834 |
| Pubchem (sid): | 135212493 |
| (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 |
| Export Tariff Code: | 2930.90.9999 |
| ChemSpider: | View |
| FAO: | 2-Mercapto-3-butanol |
| not found in nature |
| (R,S)-2- | butanol, 3-mercapto- |
| (R,S)-3- | hydroxy-2-butane thiol |
| (R,S)-2- | hydroxy-3-butane thiol |
| (R,S)-2- | hydroxy-3-butanethiol |
| (R,S)-2- | mercapto 3-butanol |
| (R,S)-3- | mercapto-2-butanol |
| (theta,S)-3- | mercapto-2-butanol |
| 2- | mercapto-3-butanol |
| (R*,S*)-3- | mercaptobutan-2-ol |
| (2R,3S)-3- | sulfanylbutan-2-ol |
| thionol-935 (IFF) |
