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4-methyl-2-(2-methyl-1-propenyl)-1,3-dioxane
4-methyl-2-(2-methyl-1-propenyl)-1,3-dioxane is a fragrance compound characterized by floral, woody, fruity, and green odor notes used primarily in fragrance formulations.
General Material Description
4-methyl-2-(2-methyl-1-propenyl)-1,3-dioxane is a synthetic organic compound belonging to the class of 1,3-dioxanes, characterized by a heterocyclic ring containing two oxygen atoms. It appears as a clear liquid with a molecular formula of C9H16O2 and a molecular weight of approximately 156.22 g/mol. The compound emits a complex odor profile combining floral, woody, fruity, and green notes reminiscent of berry and gooseberry nuances. Commonly referred to by synonyms such as 1,3-dioxane, 4-methyl-2-(2-methyl-1-propenyl)- or the trivial name Oxa-rose ether, it is primarily used within the fragrance industry. This compound can be sourced or synthesized via specialized organic chemical procedures involving dioxane ring construction with substituted propenyl side chains. For detailed chemical and structural information, refer to its indexed record in PubChem.
Occurrence, Applicability & Potential Uses
This compound is not naturally occurring but is synthetically produced for use as a fragrance agent due to its distinctive floral and woody aroma profile. It is incorporated into perfume formulations and other scent-based products where a complex fruity and green character is desired. Its sensory qualities allow perfumers to enhance freshness and depth in compositions. The use and safety levels are governed by industry standards including IFRA (International Fragrance Association, Global), which provides guidelines to ensure safe application in consumer products. Current data indicate that it is recommended solely for fragrance use and explicitly not for flavor applications according to regulatory assessments.
Physico-Chemical Properties Summary
4-methyl-2-(2-methyl-1-propenyl)-1,3-dioxane possesses physicochemical properties influencing its behavior in fragrance formulations. It is a clear liquid with an estimated octanol-water partition coefficient (log P) around 1.95 to 2.10, indicating moderate lipophilicity and a tendency to partition between hydrophobic and hydrophilic phases. Its vapor pressure at 25 °C measures approximately 0.7 mmHg, reflecting moderate volatility conducive to scent release. Water solubility is relatively low but measurable at about 723.8 mg/L at 25 °C. The compound's flash point is estimated at 147 °C (approximately 64 °C), suggesting reasonable thermal stability during typical handling and formulation processes. These properties underpin its performance and stability within fragrance matrices.
FAQ
What is 4-methyl-2-(2-methyl-1-propenyl)-1,3-dioxane and what are its main characteristics?
4-methyl-2-(2-methyl-1-propenyl)-1,3-dioxane is an organic heterocyclic compound used primarily as a fragrance ingredient. It features a 1,3-dioxane ring substituted with methyl and propenyl groups and has a molecular formula of C9H16O2. The compound exhibits a complex odor with floral, woody, fruity, and green notes often described as reminiscent of berries and gooseberries. It is commonly employed in perfumery to add freshness and depth to scent compositions.
How is 4-methyl-2-(2-methyl-1-propenyl)-1,3-dioxane typically used and where does it occur?
This compound is synthetically produced rather than naturally occurring and is utilized exclusively as a fragrance agent. Its application includes incorporation into perfumes and scented consumer products that benefit from its distinct floral and woody aroma profile. The compound’s sensory complexity makes it valuable for enhancing fragrance blends by contributing fruity and green olfactory notes, thus expanding the palette of scent compositions in the fragrance industry.
What regulations and safety considerations apply to 4-methyl-2-(2-methyl-1-propenyl)-1,3-dioxane in fragrance use?
Regulatory oversight of 4-methyl-2-(2-methyl-1-propenyl)-1,3-dioxane includes compliance with IFRA (Global), which sets usage limits and safety guidelines for fragrance materials. Available safety data indicate no significant hazard classifications under OSHA's Hazard Communication Standard (29 CFR 1910) and no GHS hazard statements assigned. Its usage is recommended only in fragrance applications and not for flavors. Comprehensive safety assessments have been conducted and can be accessed through resources like the RIFM Fragrance Material Safety Assessment. These regulations ensure controlled and safe incorporation into consumer products.
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 |
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 |
| ChemSpider: | View |
General Material Information
| Preferred name | 4-methyl-2-(2-methyl-1-propenyl)-1,3-dioxane |
| Trivial Name | 4-Methyl-2-(2-methyl-1-propen-1-yl)-1,3-dioxane |
| Short Description | 1,3-dioxane, 4-methyl-2-(2-methyl-1-propenyl)- |
| Formula | C9 H16 O2 |
| CAS Number | 55546-11-7 |
| ECHA Number | 259-702-2 |
| FDA UNII | Search |
| Nikkaji Number | J267.025I |
| xLogP3-AA | 2.10 (est) |
| NMR Predictor | External link |
| Synonyms |
|
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 156.22491455078 |
| Vapor Pressure | 0.7 mmHg @ 25 °C |
| Flash Point TCC Value | 64 °C TCC |
| logP (o/w) | 1.95 est |
| Solubility | |
| water, 723.8 mg/L @ 25 °C (est) | Yes |
Organoleptic Properties
| Odor Type: Floral | |
| floral, woody, chemical, fruity, berry, green, gooseberry | |
| General comment | Floral woody chemical fruity berry green gooseberry |
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: | |||
| fragrance agents | |||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for 4-methyl-2-(2-methyl-1-propenyl)-1,3-dioxane 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):55546-11-7 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :108345 |
| National Institute of Allergy and Infectious Diseases:Data |
| 4-methyl-2-(2-methylprop-1-enyl)-1,3-dioxane |
| Chemidplus:0055546117 |