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isobutyl mercaptan
General Material Information
| Preferred name | isobutyl mercaptan |
| Trivial Name | 2-Methyl-1-propanethiol |
| Short Description | 2-methyl-1-propanethiol |
| Formula | C4 H10 S |
| CAS Number | 513-44-0 |
| FEMA Number | 3874 |
| Flavis Number | 12.173 |
| ECHA Number | 208-162-6 |
| FDA UNII | 9H070UFP2X |
| Nikkaji Number | J6.281B |
| Beilstein Number | 1730890 |
| MDL | MFCD00004882 |
| COE Number | 11536 |
| xLogP3-AA | 1.80 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 512 2-methyl-1-propanethiol |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 513-44-0 ; 2-METHYL-1-PROPANETHIOL |
| 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 |
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): | HMDB31245 |
| FooDB: | FDB003273 |
| Export Tariff Code: | 2930.90.9190 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | 2-Methyl-1-propanethiol |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 90.188697814941 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 6.898 to 6.956 |
| Refractive Index | 1.438 to 1.441 @ 20 °C |
| Vapor Pressure | 74.122002 mmHg @ 25 °C |
| Vapor Density | 3.1 |
| Flash Point TCC Value | -9.44 °C TCC |
| logP (o/w) | 2.305 est |
| Solubility | |
| alcohol | Yes |
| oils | Yes |
| water, 1723 mg/L @ 25 °C (est) | Yes |
Organoleptic Properties
| Odor Type: Sulfurous | |
| cooked, vegetable, mustard | |
| General comment | At 0.10 % in propylene glycol. cooked vegetable mustard |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Asafoetida , Cumin oil replacer , Pepper , Pepper black pepper , Pepper tree berry |
| Flavoring purposes | Asafoetida , Asparagus , Chive , Durian , Garlic , Jackfruit , Leek , Mustard , Onion , Pepper black pepper , Pepper tabasco pepper , Pepper tree berry , Savory , Scallion , Shallot , Vegetable , Wasabi |
| Other purposes | Pepper chili pepper , Watercress nasturtium |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 12 - Extremely flammable. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. 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: | |
| gavage-rat LD50 7168 mg/kg (Fairchild & Stokinger, 1958) intraperitoneal-rat LD50 917 mg/kg BEHAVIORAL: EXCITEMENT PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE LUNGS, THORAX, OR RESPIRATION: CYANOSIS American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958. oral-rat LD50 7168 mg/kg BEHAVIORAL: ATAXIA BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: CYANOSIS American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958. | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavoring agents | |||
| Recommendation for isobutyl mercaptan usage levels up to: | |||
| not for fragrance use. | |||
| 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: | 0.10000 | 5.00000 | |
| beverages(nonalcoholic): | 0.10000 | 5.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | 0.10000 | 5.00000 | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 0.10000 | 5.00000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | 0.10000 | 5.00000 | |
| hard candy: | - | - | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | 0.10000 | 5.00000 | |
| milk products: | 0.10000 | 5.00000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 3000.00000 | 10000.00000 | |
| snack foods: | - | - | |
| soft candy: | 0.10000 | 5.00000 | |
| soups: | 0.10000 | 5.00000 | |
| sugar substitutes: | - | - | |
| sweet sauces: | 0.10000 | 5.00000 | |
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 |
| Scientific Opinion on the safety and efficacy of aliphatic and aromatic mono- and di-thiols and mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups (chemical group 20) when used as flavourings for all animal species View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):513-44-0 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :10558 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 2347 |
| WGK Germany:3 |
| 2-methylpropane-1-thiol |
| Chemidplus:0000513440 |
| RTECS:TZ7630000 for cas# 513-44-0 |