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1-(2-thienyl)-1,2-propane dione
1-(2-Thienyl)-1,2-propane dione is a naturally occurring diketone with woody and praline sensory characteristics commonly found in coffee.
General Material Description
1-(2-Thienyl)-1,2-propane dione is an organic compound categorized as a diketone with the molecular formula C7H6O2S. Structurally, it features a 2-thienyl group attached to a 1,2-propane dione core, making it part of the thiophene and diketone chemical families. This compound is known for its woody odor and praline-like flavor nuances, which contribute to its sensory significance in food and fragrance applications. It is predominantly sourced from natural substances and extractives, notably identified as a volatile component in coffee. Synonyms include 1,2-propanedione, 1-(2-thienyl)- and 1-(thiophen-2-yl)propane-1,2-dione among several isomeric and naming variants. For detailed chemical data and classification, it is linked to the PubChem database under CID 83652, which provides comprehensive compound information. The compound's natural occurrence and sensory attributes make it relevant to flavor and fragrance science.
Occurrence, Applicability & Potential Uses
1-(2-Thienyl)-1,2-propane dione naturally occurs in coffee as one of its identifiable aroma-active components. This diketone contributes woody and praline sensory notes that are valued for enhancing flavor complexity in food matrices. Its primary application is within the category of natural substances and extractives, where it is utilized to replicate or enhance natural aroma profiles, especially those resembling roasted or caramelized notes. Usage guidelines recommend avoiding its employment in fragrance and flavor formulations due to the absence of clear approval or safety assessments. Regulatory compliance under IFRA (Global) standards highlights the requirement to restrict this compound from consumer fragrances and food flavorings until further safety data becomes available. Such precaution limits its current commercial uses primarily to research and analytical characterization of natural odors.
Physico-Chemical Properties Summary
1-(2-Thienyl)-1,2-propane dione presents as a compound with moderate polarity, reflected in its estimated logP of approximately 0.965. It exhibits a boiling range between 237 and 238 °C at standard atmospheric pressure, indicating relative thermal stability. Its vapor pressure at 25 °C is low, measured at about 0.044 mmHg, which suggests limited volatility under ambient conditions. The compound is soluble in water, with an estimated solubility near 11,670 mg/L at 25 °C, enabling its dispersion in aqueous systems. The flash point, reported as 207 °F (around 97 °C), implies a substantial ignition temperature, relevant for handling and storage considerations. These physicochemical characteristics collectively influence its integration into formulations, impacting evaporation rate, solubility, and safety parameters. Its chemical structure, including the thiophene ring and diketone function, determines reactive properties significant for flavor stability and interaction with other formulation components.
FAQ
What is 1-(2-thienyl)-1,2-propane dione and what are its main characteristics?
1-(2-Thienyl)-1,2-propane dione is an organic diketone compound featuring a thiophene ring, known primarily for its woody and praline-like sensory attributes. It is naturally found in coffee and belongs to the chemical class of natural extractives. Its molecular formula is C7H6O2S, and it is characterized by moderate volatility and water solubility. This compound is recognized for contributing distinct aroma and flavor notes in food and fragrance research contexts.
Where does 1-(2-thienyl)-1,2-propane dione occur naturally, and how is it commonly used?
This compound occurs naturally in coffee, contributing to its complex aroma profile with woody and praline nuances. Its applications are mainly confined to natural substances and extractives, serving as a flavor or fragrance component in research settings. However, because current guidance recommends excluding its use in consumer fragrances and flavors, it is not broadly utilized in commercial products. Instead, it serves primarily analytical and investigational roles in understanding natural volatile compounds.
What are the regulatory and safety considerations for handling 1-(2-thienyl)-1,2-propane dione?
No specific hazard classifications have been assigned to 1-(2-thienyl)-1,2-propane dione under OSHA's Hazard Communication Standard (29 CFR 1910, US). Usage guidelines restrict its application in both flavor and fragrance formulations due to lack of comprehensive safety data. Under IFRA (Global) standards and REACH (EU) registration, it is recommended to avoid consumer exposure until further toxicological evaluation occurs. Standard safety precautions for chemical handling apply, emphasizing controlled use and avoidance of unregulated consumer product incorporation.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
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| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
Literature & References
| 1-thiophen-2-ylpropane-1,2-dione | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 83652 |
| Pubchem (sid): | 135041225 |
| Publications by US Patents | |
| 3,952,024 - Furfurylthioacetone | |
| Certain 2,5-dimethyl-3-thiopyrazines | |
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): | HMDB40002 |
| FooDB: | FDB019684 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
General Material Information
| Preferred name | 1-(2-thienyl)-1,2-propane dione |
| Trivial Name | 1-(2-Thienyl)-1,2-propanedione |
| Short Description | 1,2-propanedione, 1-(2-thienyl)- |
| Formula | C7 H6 O2 S |
| CAS Number | 13678-69-8 |
| ECHA Number | 237-174-4 |
| FDA UNII | Search |
| Nikkaji Number | J277.985D |
| NMR Predictor | External link |
| Synonyms |
|
Suppliers
| BOC Sciences |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 154.18821716309 |
| Boiling Point | 237 to 238°C @ 760 mm Hg |
| Vapor Pressure | 0.044 mmHg @ 25 °C |
| Flash Point TCC Value | 97.5 °C TCC |
| logP (o/w) | 0.965 est |
| Solubility | |
| water, 1.167e+004 mg/L @ 25 °C (est) | Yes |
Organoleptic Properties
| Odor Type: Woody | |
| praline, woody | |
| General comment | At 0.10 % in propylene glycol. praline woody |
| Flavor Type: Praline | |
| praline | |
| General comment | Praline-like |
Occurrences
| (data available) |
Safety Information
Safety information
| 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: | |||
| natural substances and extractives | |||
| Recommendation for 1-(2-thienyl)-1,2-propane dione usage levels up to: | |||
| not for fragrance use. | |||
| Recommendation for 1-(2-thienyl)-1,2-propane dione flavor usage levels up to: | |||
| not for flavor 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 :83652 |
| National Institute of Allergy and Infectious Diseases:Data |
| 1-thiophen-2-ylpropane-1,2-dione |
| Chemidplus:0013678698 |