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ethyl 2-hydroxy-4-methyl valerate
Ethyl 2-hydroxy-4-methyl valerate is an ester compound known for its fruity odor and use as a fragrance agent in various natural and synthetic applications.
General Material Description
Ethyl 2-hydroxy-4-methyl valerate is a chemical ester with the molecular formula C8H16O3, recognized in fragrance and flavor chemistry for its fresh, fruity aroma reminiscent of blackberry. This compound, also known by synonyms including ethyl 2-hydroxy-4-methylpentanoate and DL-leucic acid ethyl ester, exhibits both natural and synthetic origins. Its structure comprises an ethyl ester linked to a hydroxy substituted pentanoic acid, contributing to its characteristic odor profile. The chemical is catalogued under PubChem CID 112030, where detailed structural and physicochemical data are available. It can be sourced or synthesized for applications primarily in the fragrance industry, highlighting its relevance in perfumery formulations and aroma enhancement.
Occurrence, Applicability & Potential Uses
Ethyl 2-hydroxy-4-methyl valerate naturally occurs in a variety of aromatic sources such as cognac, black truffle, and certain wines, where it contributes to their complex scent profiles. Within industrial settings, it is primarily applied as a fragrance agent, valued for its fruity and fresh aromatic properties. Its inclusion in fragrance compositions is regulated by standards including IFRA (Global), which provides guidelines on safe use levels in consumer products. While it is favored in sensory applications, it is not approved for flavor use, reflecting specific regulatory considerations that restrict its employment to fragrance and aromatic purposes.
Physico-Chemical Properties Summary
This compound displays a moderate molecular weight of approximately 160.21 g/mol and possesses a boiling range of 185 to 186°C at standard atmospheric pressure (760 mm Hg), indicating stability under typical formulation conditions. It has a relatively low vapor pressure of 0.097 mmHg at 25°C, contributing to its controlled volatility in aromatic blends. Its estimated partition coefficient (log P) of 1.333 suggests balanced lipophilicity, which favors compatibility with alcohols — in which it is soluble — and limited water solubility, despite an estimated 20,190 mg/L solubility at 25°C. Storage recommendations include refrigeration in tightly sealed containers to maintain integrity, with a shelf life of at least six months under proper conditions. The flash point near 74°C (165°F) indicates standard precautionary handling. These attributes influence formulation decisions and product stability.
FAQ
What is ethyl 2-hydroxy-4-methyl valerate and what are its main characteristics?
Ethyl 2-hydroxy-4-methyl valerate is a chemical ester commonly used in fragrance formulations due to its fruity, fresh odor similar to blackberry. Chemically, it is an ester of 2-hydroxy-4-methylpentanoic acid with ethanol, bearing the molecular formula C8H16O3. It is also known by several synonyms such as DL-leucic acid ethyl ester and ethyl 2-hydroxy-4-methylpentanoate. The compound occurs naturally in aromatic sources like cognac and black truffle and is synthesized for use as an aroma component. Its physicochemical properties, including moderate boiling point and balanced lipophilicity, make it suitable for use in fragrance agents.
In what natural products does ethyl 2-hydroxy-4-methyl valerate occur, and how is it used industrially?
This compound is found in natural aromatic materials such as cognac, black truffle, and certain wines, where it contributes to their complex and fruity scent profiles. Industrially, ethyl 2-hydroxy-4-methyl valerate is applied primarily as a fragrance agent in perfumery and cosmetic products due to its pleasant fruity odor. It is compatible with ethanol and other solvents commonly used in fragrance formulations. However, it is not approved for flavor use, emphasizing role-specific application in scent products rather than food flavoring. Regulatory standards, such as the IFRA Code of Practice (Global), govern its safe inclusion in consumer items.
What are the regulatory and safety considerations associated with ethyl 2-hydroxy-4-methyl valerate?
Ethyl 2-hydroxy-4-methyl valerate is not classified as hazardous under OSHA HCS standards (29 CFR 1910) and has no specific GHS hazard or precautionary statements. Safety assessments from bodies such as RIFM classify it for use in fragrance formulations with adherence to guidelines prescribed by the IFRA Code of Practice (Global), which limits usage levels to ensure consumer safety. It is not approved for flavor applications, underscoring regulatory distinctions between fragrance and flavor sectors. Proper storage in tightly sealed containers under refrigeration is recommended to maintain compound stability. Comprehensive safety data, including toxicology references, are accessible through regulatory databases such as the EPA ACToR and PubChem.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
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| 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): | HMDB59867 |
| Export Tariff Code: | 2916.39.7900 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
General Material Information
| Preferred name | ethyl 2-hydroxy-4-methyl valerate |
| Trivial Name | Ethyl 2-hydroxy-4-methylpentanoate |
| Short Description | DL-leucic acid ethyl ester |
| Formula | C8 H16 O3 |
| CAS Number | 10348-47-7 |
| ECHA Number | 233-760-9 |
| FDA UNII | 3M5TB4Z168 |
| Nikkaji Number | J146.979G |
| MDL | MFCD11975417 |
| xLogP3-AA | 1.60 (est) |
| NMR Predictor | External link |
| Synonyms |
|
Suppliers
| BOC Sciences | Sigma-Aldrich: Aldrich |
| TCI AMERICA |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 160.21311950684 |
| Boiling Point | 185 to 186°C @ 760 mm Hg |
| Vapor Pressure | 0.097 mmHg @ 25 °C |
| Flash Point TCC Value | 74 °C TCC |
| logP (o/w) | 1.333 est |
| Shelf life | 6 months (or longer if stored properly.) |
| Storage notes | Refrigerate in tightly sealed containers. |
| Solubility | |
| alcohol | Yes |
| water, 2.019e+004 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Fruity | |
| fresh, blackberry | |
| General comment | At 100.00 %. fresh blackberry |
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: | |||
| 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 ethyl 2-hydroxy-4-methyl valerate 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 :112030 |
| National Institute of Allergy and Infectious Diseases:Data |
| ethyl 2-hydroxy-4-methylpentanoate |
| Chemidplus:0010348477 |