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3-ethyl thiophene
3-ethyl thiophene is a sulfur heterocyclic compound with a styrene-like flavor, used primarily as a flavoring agent and found naturally in tomato juice.
General Material Description
3-ethyl thiophene is a sulfur-containing heterocyclic compound classified within the thiophene family. Its molecular formula is C6H8S, corresponding to a molecular weight of approximately 112.19 g/mol. The compound appears as a liquid with a characteristic flavor often described as styrene-like, contributing to its use in flavor formulations. Known synonyms include 3-ethylthiophene and thiophene, 3-ethyl-. This compound is linked to detailed information through authoritative sources such as its PubChem entry. 3-ethyl thiophene can be obtained from natural sources, notably detected in tomato juice, or synthesized for applications in flavor chemistry.
Occurrence, Applicability & Potential Uses
3-ethyl thiophene occurs naturally in tomato juice, which positions it as a contributor to the complex aroma profile of this food. Its sulfur heterocyclic structure is responsible for its distinctive olfactory characteristics. Primarily, it is applied as a flavoring agent to replicate or enhance desired flavor notes in food and beverage formulations. Regulatory frameworks such as the FEMA (Flavor and Extract Manufacturers Association of the United States) establish guidelines on its usage levels and permissible applications, emphasizing its role in flavor development while ensuring controlled use.
Physico-Chemical Properties Summary
3-ethyl thiophene demonstrates a boiling range between 136 to 138°C at standard atmospheric pressure, reflecting moderate volatility suitable for incorporation in flavor mixtures. It has a vapor pressure of approximately 8.414 mmHg at 25°C, indicating a balance between volatility and stability under ambient conditions. The estimated logP value of 2.802 suggests moderate lipophilicity, influencing its solubility and partitioning behavior in formulations. Soluble in alcohol and exhibiting limited solubility in water, these properties affect its dispersion and compatibility within various matrices. Its flash point is around 23°C (converted from 73°F), which indicates the need for careful handling due to flammability considerations.
FAQ
What is 3-ethyl thiophene and what are its characteristics?
3-ethyl thiophene is a sulfur-containing heterocyclic compound with the molecular formula C6H8S. It exhibits a characteristic styrene-like aroma, making it valuable in flavor and fragrance chemistry. The compound is a liquid at room temperature and has a moderate boiling range between 136 and 138°C. It features moderate lipophilicity with an estimated logP of 2.8, contributing to its behavior in various formulations. 3-ethyl thiophene is structurally derived from thiophene, substituted at the 3-position with an ethyl group.
Where is 3-ethyl thiophene found and how is it used?
3-ethyl thiophene naturally occurs in tomato juice, where it contributes to the complex aroma profile associated with this food. Its sensory profile, notably its styrene-like flavor, has led to its application as a flavoring agent in food and beverage products. This compound is used to enhance or replicate flavor notes, particularly those that involve sulfur-containing aroma characteristics. Its chemical properties, including moderate volatility and solubility in alcohol, support its use in various flavoring formulations.
What are the safety considerations and regulatory status of 3-ethyl thiophene?
Safety data for 3-ethyl thiophene indicate no specific hazard classifications under OSHA’s Globally Harmonized System (GHS) in the United States. Its use as a flavoring agent is recognized under frameworks such as FEMA (US), with recommended usage levels specified to avoid fragrance applications. Toxicity studies including oral, dermal, and inhalation routes have not been fully determined, warranting adherence to established exposure limits and good manufacturing practices. Standard regulatory references include ECHA listings under REACH (EU) and other chemical safety databases that provide comprehensive substance information for industrial and research purposes.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
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Literature & References
| 3-ethylthiophene | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 74530 |
| Pubchem (sid): | 135032036 |
| Pherobase: | View |
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): | HMDB35385 |
| FooDB: | FDB014060 |
| Export Tariff Code: | 2934.99.9000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
General Material Information
| Preferred name | 3-ethyl thiophene |
| Trivial Name | 3-Ethylthiophene |
| Short Description | thiophene, 3-ethyl- |
| Formula | C6 H8 S |
| CAS Number | 1795-01-3 |
| ECHA Number | 217-267-6 |
| FDA UNII | N2F423BE79 |
| Nikkaji Number | J110.442J |
| MDL | MFCD00070514 |
| NMR Predictor | External link |
| Synonyms |
|
Suppliers
| TCI AMERICA |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 112.19476318359 |
| Boiling Point | 136 to 138°C @ 760 mm Hg |
| Vapor Pressure | 8.414 mmHg @ 25 °C |
| Flash Point TCC Value | 22.78 °C TCC |
| logP (o/w) | 2.802 est |
| Solubility | |
| alcohol | Yes |
| water, 417.8 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Flavor Type: Styrene | |
| styrene | |
| General comment | Styrene |
Occurrences
| (data available) |
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: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavoring agents | |||
| Recommendation for 3-ethyl thiophene usage levels up to: | |||
| not for fragrance use. | |||
Safety references
| 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 :74530 |
| National Institute of Allergy and Infectious Diseases:Data |
| 3-ethylthiophene |
| Chemidplus:0001795013 |