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(E,E)-sorbyl isobutyrate
(E,E)-sorbyl isobutyrate is an ester compound used as a flavor and fragrance agent with characteristic green and fruity odor notes.
General Material Description
(E,E)-sorbyl isobutyrate is a chemical ester with the molecular formula C10H16O2. This compound is recognized in flavor and fragrance contexts for its green fruity odor, evoking notes of galbanum, apple, pear, and pineapple. Its systematic IUPAC name is (2E,4E)-2,4-Hexadien-1-yl 2-methylpropanoate, and it is also known by several synonyms including trans,trans-sorbyl isobutyrate and 2-methyl propanoic acid (E,E)-2,4-hexadienyl ester. The compound appears as a clear liquid at room temperature, characterized by its pleasant organoleptic profile. It is commercially derived or synthesized for use in aroma formulations and is documented in public chemical databases such as PubChem. This ester finds application primarily in flavor and fragrance sectors where specific green fruity notes are desirable for product differentiation.
Occurrence, Applicability & Potential Uses
(E,E)-sorbyl isobutyrate does not naturally occur in biological systems but is synthetically produced for use in flavor and fragrance industries. Its green and fruity aroma profile lends it applications in perfumery and flavoring formulations where such sensory characteristics are required. The compound's inclusion in formulations is regulated under the International Fragrance Association (IFRA) Code of Practice (Global), which provides standards ensuring its safe use in consumer products. Use of (E,E)-sorbyl isobutyrate enhances the sensory qualities of fragrances and flavors, imbuing products with fresh, fruity, and green notes that complement other aromatic constituents.
Physico-Chemical Properties Summary
(E,E)-sorbyl isobutyrate exhibits properties favorable for its role in fragrance and flavor formulations. It possesses moderate lipophilicity, with an estimated XLogP3 value of 2.7, indicating adequate solubility in organic solvents and limited water solubility, approximately 93.91 mg/L at 25 °C. The compound’s ester functional group coupled with conjugated diene moieties contributes to its distinct odor characteristics and influences its stability. The molecular weight of 168.24 g/mol and the presence of double bonds affect its volatility and reactivity. These physicochemical traits support its volatilization for olfactory delivery while maintaining compatibility with common formulation matrices.
FAQ
What is (E,E)-sorbyl isobutyrate and how is it characterized?
(E,E)-sorbyl isobutyrate is an ester compound with the chemical formula C10H16O2 known for its green fruity odor attributes. Systematically named (2E,4E)-2,4-hexadien-1-yl 2-methylpropanoate, it features conjugated double bonds which impart distinctive sensory qualities. The compound is a clear liquid at ambient temperature and primarily used in flavor and fragrance applications due to its pleasant aroma profile resembling galbanum and various fruit notes.
Where and how is (E,E)-sorbyl isobutyrate used in industry?
(E,E)-sorbyl isobutyrate is synthetically manufactured for incorporation into flavor and fragrance products. Its notable green and fruity scent profile makes it suitable for perfumery and flavor formulations aiming to evoke fresh fruit-like nuances. Because of its moderate solubility and lipophilicity, it integrates well into complex aromatic mixtures. The compound is therefore utilized in diverse consumer goods requiring naturalistic or fresh aromatic notes.
What regulatory standards and safety information apply to (E,E)-sorbyl isobutyrate?
(E,E)-sorbyl isobutyrate is regulated under the International Fragrance Association (IFRA) Code of Practice (Global), which guides its safe usage levels in consumer products. Current hazard classifications under OSHA's Hazard Communication Standard (29 CFR 1910) identify no specific risks or required precautionary measures. Toxicological data remain limited, but safety assessments by fragrance industry bodies support its controlled use within specified limits. Public databases such as EPA’s TSCA and PubChem provide further regulatory references.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
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| 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 | (E,E)-sorbyl isobutyrate |
| Trivial Name | (2E,4E)-2,4-Hexadien-1-yl 2-methylpropanoate |
| Short Description | 2-methyl propanoic acid (E,E)-2,4-hexadienyl ester |
| Formula | C10 H16 O2 |
| CAS Number | 73545-16-1 |
| FDA UNII | 443XQL39UP |
| Nikkaji Number | J453.399B |
| xLogP3-AA | 2.70 (est) |
| NMR Predictor | External link |
| Synonyms |
|
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 168.2359161377 |
| Solubility | |
| water, 93.91 mg/L @ 25 °C (est) | Yes |
Organoleptic Properties
| Odor Type: Green | |
| green, fruity, galbanum, apple, pear, pineapple | |
| General comment | At 100.00 %. green fruity galbanum apple pear pineapple |
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: | |||
| flavor and fragrance agents | |||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
Safety references
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):73545-16-1 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :5978897 |
| National Institute of Allergy and Infectious Diseases:Data |
| [(2E,4E)-hexa-2,4-dienyl] 2-methylpropanoate |
| Chemidplus:0073545161 |