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methyl phenyl sulfide
General Material Information
| Preferred name | methyl phenyl sulfide |
| Trivial Name | Thioanisole |
| Short Description | methylsulfanylbenzene |
| Formula | C7 H8 S |
| CAS Number | 100-68-5 |
| FEMA Number | 3873 |
| Flavis Number | 12.162 |
| ECHA Number | 202-878-2 |
| FDA UNII | BB4K737YF4 |
| Nikkaji Number | J3.592K |
| Beilstein Number | 1904179 |
| MDL | MFCD00008559 |
| COE Number | 11533 |
| NMR Predictor | External link |
| JECFA Food Flavoring | 459 methyl phenyl sulfide |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 100-68-5 ; METHYL PHENYL SULFIDE |
| 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
| methylsulfanylbenzene | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 7520 |
| Pubchem (sid): | 134972860 |
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 |
| HMDB (The Human Metabolome Database): | HMDB34448 |
| FooDB: | FDB012855 |
| Export Tariff Code: | 2930.90.2900 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FAO: | Methyl phenyl sulfide |
Suppliers
| Beijing Lys Chemicals | BOC Sciences |
| EMD Millipore | Parchem |
| Penta International | Santa Cruz Biotechnology |
| Sigma-Aldrich | TCI AMERICA |
| Tengzhou Jitian Aroma Chemiclal | Penta International Corporation |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 124.20575714111 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.972 to 8.055 |
| Refractive Index | 1.532 to 1.551 @ 20 °C |
| Boiling Point | 188 to 193°C @ 760 mm Hg |
| Vapor Pressure | 0.662 mmHg @ 25 °C |
| Flash Point TCC Value | 57.22 °C TCC |
| logP (o/w) | 2.74 |
| Solubility | |
| alcohol | Yes |
| oils | Yes |
| water, 442.6 mg/L @ 25 °C (est) | Yes |
| water, 506 mg/L @ 25 °C (exp) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Solvent | |
| solvent, spicy, woody, sawdust, pungent | |
| General comment | At 0.10 % in propylene glycol. toluene solvent spicy woody sawdust |
| Mosciano, Gerard P&F 24, No. 6, 10, (1999) | At 0.10 % in ethyl alcohol. Toluene solvent, spicy, pungent, woody sawdust |
| Flavor Type: Solvent | |
| solvent, woody, coffee roasted coffee | |
| Mosciano, Gerard P&F 24, No. 6, 10, (1999) | At 0.02 - 0.50 ppm. Solventy, woody, roasted coffee |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Woody |
| Flavoring purposes | Cherry , Mint , Whiskey |
| Other purposes | Timber |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
| R 22 - Harmful if swallowed. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 20/21 - When using do not eat, drink or smoke. 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: | |
| intravenous-mouse LD50 56 mg/kg U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00184 oral-rat LD50 891 mg/kg Pesticide Biochemistry and Physiology. Vol. 1, Pg. 356, 1971. | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavoring agents | |||
| Recommendation for methyl phenyl sulfide usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.012 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 0.40 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | ND (μg/person/day) | ||
| Threshold of Concern: | 540 (μg/person/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: 18 | |||
| Click here to view publication 18 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 0.06000 | 1.00000 | |
| beverages(nonalcoholic): | 0.20000 | 2.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | 0.01000 | 0.04000 | |
| fish products: | - | - | |
| frozen dairy: | - | - | |
| fruit ices: | - | - | |
| gelatins / puddings: | 0.10000 | 1.00000 | |
| granulated sugar: | - | - | |
| gravies: | 0.10000 | 1.00000 | |
| hard candy: | - | - | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | 0.40000 | 4.00000 | |
| milk products: | - | - | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 0.50000 | 1.00000 | |
| 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 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 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 |
| 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,ß-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 Substance Registry Services (TSCA):100-68-5 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7520 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| methylsulfanylbenzene |
| Chemidplus:0000100685 |
| RTECS:DA6200000 for cas# 100-68-5 |