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meta-thiocresol
Meta-thiocresol is 3-methylbenzenethiol, an aromatic sulfur compound characterized by a burnt flavor note and specific physicochemical properties.
General Material Description
Meta-thiocresol, also known as 3-methylbenzenethiol, is an organic sulfur-containing compound with the molecular formula C7H8S. It belongs to the class of aromatic thiols, featuring a methyl group positioned meta to the thiol (-SH) substituent on the benzene ring. This compound exhibits a distinctive burnt flavor note. Synonyms include 3-toluenethiol, 3-mercaptotoluene, and m-thiocresol, among others. Meta-thiocresol can be referenced under controlled vocabularies such as PubChem CID 7930. The compound is typically obtained via chemical synthesis and is not naturally derived on a significant scale. It serves primarily for information reference, as it is not employed in flavoring or fragrance formulations.
Occurrence, Applicability & Potential Uses
Meta-thiocresol does not have a notable biological occurrence. Its primary utility is in chemical research and industrial contexts rather than consumer products. Due to its aromatic thiol structure, it can participate in organic synthesis involving sulfur-functionalized aromatic compounds. Regulatory guidance such as the Fédération Européenne des Associations de fabricants de Produits de Récupération des Arômes (FEMA) standard (US) indicates that meta-thiocresol is not used for fragrance or flavor applications. Consequently, its use potential resides in chemical studies or specialized industrial processes rather than direct sensory applications.
Physico-Chemical Properties Summary
Meta-thiocresol is characterized by a molecular weight of approximately 124.21 g/mol and a chemical formula C7H8S. At 20 °C, it has a specific gravity range of 1.045 to 1.048 and a refractive index between 1.575 and 1.577. Its boiling point lies between 194 to 195 °C at atmospheric pressure (760 mm Hg). This compound exhibits low vapor pressure (0.803 mmHg at 25 °C), suggesting limited volatility under ambient conditions. The flash point is around 74 °C (163 °F), indicating moderate flammability and requiring appropriate handling precautions. Its estimated partition coefficient (logP) of 2.98 reflects moderate lipophilicity. Solubility characteristics include moderate solubility in alcohols and limited water solubility (approximately 167.9 mg/L at 25 °C). These properties influence its behavior in formulations and impact its handling in laboratory or industrial environments.
FAQ
What is meta-thiocresol and what are its main characteristics?
Meta-thiocresol, or 3-methylbenzenethiol, is an aromatic thiol compound with the chemical formula C7H8S. It contains a methyl-substituted benzene ring with a thiol group in the meta position relative to the methyl. The compound exhibits a burnt flavor note but is primarily known for its sulfur-containing aromatic structure rather than sensory applications. It has a moderate boiling point near 195 °C and shows moderate lipophilicity. Meta-thiocresol is used mainly for chemical information reference and not in flavor or fragrance products.
How is meta-thiocresol typically used and where does it occur naturally?
Meta-thiocresol is not known to occur significantly in natural biological sources and is primarily produced synthetically. Its uses are largely confined to chemical research, including the study of sulfur-containing aromatic compounds, and certain industrial processes. Regulatory classifications and safety data denote that it is not employed in fragrances or flavors, limiting its direct consumer applications. The compound’s physical and chemical properties make it suitable for specialized chemical handling rather than widespread commercial use.
Are there any regulatory or safety considerations associated with meta-thiocresol?
Meta-thiocresol has been evaluated under various safety frameworks, including the Globally Harmonized System (GHS) where no specific hazard classifications have been assigned according to OSHA standards (29 CFR 1910). Safety data sheets note that it has an intraperitoneal-mouse LD50 of 50 mg/kg but dermal and inhalation toxicity data remain undetermined. It is categorized for informational purposes without authorized use in fragrances or flavors, in line with FEMA (US) guidelines. Proper industrial and laboratory handling should observe standard chemical safety practices, considering its moderate flammability and limited toxicity information.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
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Literature & References
| 3-methylbenzenethiol | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 108-40-7 |
| Pubchem (cid): | 7930 |
| Pubchem (sid): | 134970513 |
| Publications by US Patents | |
| 3,952,024 - Furfurylthioacetone | |
| Certain 2,5-dimethyl-3-thiopyrazines | |
| Flavoring agent | |
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 |
| HMDB (The Human Metabolome Database): | Search |
| Export Tariff Code: | 2930.90.2900 |
| ChemSpider: | View |
General Material Information
| Preferred name | meta-thiocresol |
| Trivial Name | 3-Methylbenzenethiol |
| Short Description | 3-toluenethiol |
| Formula | C7 H8 S |
| CAS Number | 108-40-7 |
| ECHA Number | 203-578-4 |
| FDA UNII | 0TK859NX9S |
| Nikkaji Number | J5.076H |
| Beilstein Number | 1851959 |
| MDL | MFCD00004843 |
| NMR Predictor | External link |
| Synonyms |
|
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 124.20575714111 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 8.706 to 8.731 |
| Refractive Index | 1.575 to 1.577 @ 20 °C |
| Boiling Point | 194 to 195°C @ 760 mm Hg |
| Vapor Pressure | 0.803 mmHg @ 25 °C |
| Flash Point TCC Value | 72.8 °C TCC |
| logP (o/w) | 2.98 est |
| Solubility | |
| alcohol | Yes |
| water, 167.9 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Flavor Type: Burnt | |
| burnt | |
| General comment | Burnt |
Safety Information
Safety information
| Preferred SDS: View | |
| 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: | |
| intraperitoneal-mouse LD50 50 mg/kg National Technical Information Service. Vol. AD277-689 | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| information only not used for fragrances or flavors | |||
| Recommendation for meta-thiocresol usage levels up to: | |||
| not for fragrance use. | |||
| Recommendation for meta-thiocresol flavor usage levels up to: | |||
| not for flavor use. | |||
Safety references
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):108-40-7 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7930 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| 3-methylbenzenethiol |
| Chemidplus:0000108407 |
| RTECS:XT8700000 for cas# 108-40-7 |