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benzyl mercaptan
General Material Information
| Preferred name | benzyl mercaptan |
| Trivial Name | Benzyl mercaptan |
| Short Description | a-toluenethiol |
| Formula | C7 H8 S |
| CAS Number | 100-53-8 |
| Deleted CAS Number | 1429189-88-7 |
| FEMA Number | 2147 |
| Flavis Number | 12.005 |
| ECHA Number | 202-862-5 |
| FDA UNII | OS34A21OBZ |
| Nikkaji Number | J4.011H |
| Beilstein Number | 0605864 |
| MDL | MFCD00004867 |
| COE Number | 477 |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 526 benzyl mercaptan |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 100-53-8 ; BENZYL MERCAPTAN |
| 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 |
Literature & References
| phenylmethanethiol | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 100-53-8 |
| Pubchem (cid): | 7509 |
| Pubchem (sid): | 134972708 |
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 |
| CHEMBL: | View |
| UM BBD: | Search |
| HMDB (The Human Metabolome Database): | HMDB29633 |
| FooDB: | FDB000803 |
| Export Tariff Code: | 2930.90.2800 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| FAO: | Benzyl mercaptan |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 124.20575714111 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 8.797 to 8.831 |
| Refractive Index | 1.575 to 1.577 @ 20 °C |
| Boiling Point | 194 to 195°C @ 760 mm Hg |
| Vapor Pressure | 0.591 mmHg @ 25 °C |
| Vapor Density | 4.1 |
| Flash Point TCC Value | 70 °C TCC |
| logP (o/w) | 2.739 est |
| Solubility | |
| alcohol | Yes |
| oils | Yes |
| water, 732.2 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Alliaceous | |
| sharp, alliaceous, onion, sulfurous, garlic, horseradish, minty, coffee | |
| General comment | At 0.10 % in propylene glycol. sharp alliaceous onion sulfurous garlic horseradish mint coffee |
| Mosciano, Gerard P&F 14, No. 6, 47, (1989) | Sharp, sulfuraceous, onion, garlic, horseradish, mint and coffee |
| Flavor Type: Alliaceous | |
| leek, horseradish, cabbage, green, tomato, coffee | |
| Mosciano, Gerard P&F 14, No. 6, 47, (1989) | At 15.00 ppm. Leek, horseradish, cabbage, green, tomato and coffee |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Flavoring purposes | Coffee , Garlic , Horseradish , Leek , Meat , Onion , Spice , Tomato |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| T - Toxic. | |
| R 22 - Harmful if swallowed. R 23 - Toxic by inhalation. S 02 - Keep out of the reach of children. S 23 - Do not breath vapour. 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. S 45 - In case of accident or if you feel unwell seek medical advice immediately. | |
| 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: | |
| oral-rat LD50 493 mg/kg LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958. intraperitoneal-rat LD50 373 mg/kg BEHAVIORAL: COMA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958. intraperitoneal-mouse LD50 100 mg/kg National Technical Information Service. Vol. AD277-689 | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| inhalation-mouse LC50 178 ppm/4H BEHAVIORAL: ATAXIA BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: CYANOSIS American Industrial Hygiene Association Journal. Vol. 19, Pg. 171, 1958. | |
Safety in use information
| Category: | |||
| flavoring agents | |||
| Recommendation for benzyl mercaptan usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.20 (μg/capita/day) | ||
| Structure Class: | II | ||
| 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: 3 | |||
| Click here to view publication 3 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 0.50000 | 0.75000 | |
| beverages(nonalcoholic): | 0.15000 | 0.25000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 0.15000 | 0.50000 | |
| fruit ices: | 0.15000 | 0.50000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 0.50000 | 0.75000 | |
| 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: | - | - | |
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 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 |
| 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 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 |
| Safety and efficacy of eight compounds belonging to different chemical groups when used as flavourings for cats and dogs View page or View pdf |
| EPI System: View |
| Chemical Carcinogenesis Research Information System:Search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):100-53-8 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7509 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| phenylmethanethiol |
| Chemidplus:0000100538 |
| RTECS:XT8650000 for cas# 100-53-8 |