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myrascone
Myrascone is an ester compound with a fruity tropical floral odor widely used as a fragrance agent in perfumery.
General Material Description
Myrascone, also known by its IUPAC name ethyl 2-ethyl-3,6,6-trimethyl-1-cyclohexene-1-carboxylate, is a synthetic ester with the molecular formula C14H24O2. It appears as a liquid with a distinctive fruity odor characterized by tropical floral notes. Known synonyms include 1-cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester, among others. This compound is indexed in chemical databases, such as PubChem, facilitating information exchange. Myrascone's presence in various fragrance blends stems from its olfactory profile, and it is typically derived through synthetic organic processes involving esterification of cyclohexene carboxylic acid derivatives.
Occurrence, Applicability & Potential Uses
Myrascone is not naturally occurring but is utilized primarily as a fragrance agent due to its appealing fruity and tropical floral scent. It finds application in perfuming agents where its olfactory attributes enhance complex fragrance formulations. According to the IFRA (Global) Code of Practice, usage and safety levels in fragrances are defined to ensure compliance. Regulatory frameworks such as REACH (EU) also provide guidelines on chemical safety and reporting. While myrascone is valued for its pleasant aroma, it is noted that it is not recommended for flavoring applications.
Physico-Chemical Properties Summary
Myrascone exhibits a molecular weight of approximately 224.34 g/mol and displays moderate volatility with a boiling point range of 274 to 276°C at standard atmospheric pressure (760 mm Hg). Its vapor pressure at 25°C is low, around 0.005 mmHg, indicative of limited volatility at ambient conditions. The compound’s estimated log P value of 5.18 suggests significant lipophilicity, influencing its solubility and partitioning behavior. Water solubility is minimal, estimated at 0.8913 mg/L at 25°C. These properties affect its incorporation and stability in fragrance formulations. The flash point is recorded at 229°F, corresponding to approximately 110°C, implying handling precautions related to flammability under elevated temperatures.
FAQ
What is myrascone and what are its main characteristics?
Myrascone is a synthetic ester compound, chemically described as ethyl 2-ethyl-3,6,6-trimethyl-1-cyclohexene-1-carboxylate, with the formula C14H24O2. It is characterized by a fruity, tropical floral odor that makes it valuable in fragrance applications. The compound appears as a liquid with low water solubility and a relatively high boiling point. It is primarily used for its sensory properties in perfuming agents.
How is myrascone used and where is it typically applied?
Myrascone is employed mainly as a fragrance ingredient in the perfume and cosmetic industries. Its distinctive fruity and tropical floral scent profile adds complexity and appeal to various fragrance compositions. The compound is used exclusively for perfuming; it is not intended for flavoring uses. Its application is governed by standards such as the IFRA Code of Practice (Global) to ensure safe incorporation in consumer products.
What regulatory and safety information is available for myrascone?
Myrascone is listed under the CAS number 94333-50-3 and recorded in regulatory databases including ECHA REACH (EU). According to available data, it is not classified under OSHA (US) hazard categories and lacks specific GHS hazard warnings. IFRA (Global) provides guidelines on appropriate usage levels within fragrances to ensure consumer safety. Toxicological data remains limited, and no definitive oral, dermal, or inhalation toxicity values have been determined. Safety assessments highlight the importance of compliance with fragrance industry standards.
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 | myrascone |
| Trivial Name | Ethyl 2-ethyl-3,6,6-trimethyl-1-cyclohexene-1-carboxylate |
| Short Description | 1-cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester |
| Formula | C14 H24 O2 |
| CAS Number | 94333-50-3 |
| ECHA Number | 305-029-5 |
| FDA UNII | Search |
| Nikkaji Number | J326.501C |
| xLogP3-AA | 4.00 (est) |
| NMR Predictor | External link |
| Synonyms |
|
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 224.34367370605 |
| Boiling Point | 274 to 276°C @ 760 mm Hg |
| Vapor Pressure | 0.005 mmHg @ 25 °C |
| Flash Point TCC Value | 109.7 °C TCC |
| logP (o/w) | 5.18 est |
| Solubility | |
| water, 0.8913 mg/L @ 25 °C (est) | Yes |
Organoleptic Properties
| Odor Type: Fruity | |
| tropical, floral, fruity | |
| General comment | At 100.00 %. tropical floral fruity |
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 myrascone 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):94333-50-3 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :175609 |
| National Institute of Allergy and Infectious Diseases:Data |
| ethyl 2-ethyl-3,6,6-trimethylcyclohexene-1-carboxylate |
| Chemidplus:0094333503 |