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hexyl tiglate
Hexyl tiglate is an ester known for its fresh green and herbal odor, utilized primarily as a flavor and fragrance agent in various applications.
General Material Description
Hexyl tiglate, chemically identified as 2-methyl-2-butenoic acid hexyl ester, is an aromatic ester with molecular formula C11H20O2. This compound appears as a clear liquid notable for its green, fresh, herbal scent profile with both odor and flavor applications. Various synonyms include hexyl 2-butenoate and n-hexyl tiglate. Hexyl tiglate belongs to the ester chemical family, extensively documented in the PubChem database. It is primarily sourced synthetically, though it naturally occurs in several essential oils such as chamomile and lavandin. Its sensory character and chemical stability make it valuable in both fragrance and flavor industries.
Occurrence, Applicability & Potential Uses
Hexyl tiglate naturally occurs in diverse botanical oils including Moroccan chamomile, lavandin, and witch hazel leaf oils at trace to minor percentages. Commercially, it serves as a flavor and fragrance agent valued for imparting fresh, green, and herbal notes. The compound finds application in perfuming agents and flavor formulations resembling green vegetables, herbs, and some fruits. Usage levels are generally guided by IFRA (Global) standards, which recommend concentrations up to 8 % in fragrance concentrates. Its presence in natural extracts aligns with its use as a replacer for certain herbal or green odorants, enhancing complex aroma profiles.
Physico-Chemical Properties Summary
Hexyl tiglate exhibits physicochemical properties characteristic of medium-chain esters. At 25 °C, its specific gravity ranges between 0.889 and 0.899, indicating a density slightly less than water. Its refractive index spans 1.439 to 1.448 at 20 °C, reflecting moderate optical density. The compound has an estimated vapor pressure of 0.052 mmHg at 25 °C, signifying low volatility under ambient conditions, contributing to substantivity in fragrance formulations. Its flash point is approximately 108 °C (226 °F), implying relative safety under standard storage. Hexyl tiglate dissolves well in solvents like alcohol, dipropylene glycol, and paraffin oil, but shows limited water solubility (approx. 15.2 mg/L), affecting its formulation behavior. The compound's estimated log P of about 4.26 suggests lipophilic character, which influences its partitioning and diffusion in products.
FAQ
What is hexyl tiglate and where does it come from?
Hexyl tiglate is an ester compound known chemically as 2-methyl-2-butenoic acid, hexyl ester, with a molecular formula of C11H20O2. It is synthetically produced for use in flavor and fragrance industries but also occurs naturally in several essential oils such as Moroccan chamomile and lavandin. The compound is characterized by a green, fresh, herbal scent and is cataloged in public chemical databases like PubChem for its chemical structure and properties.
How is hexyl tiglate used and in which products might it be found?
Hexyl tiglate is primarily used as a flavor and fragrance agent. Its aroma and flavor resemble green herbal and fresh notes suitable for boosting scents and tastes in perfumery and flavor formulations. It appears in applications seeking to replicate or enhance green leafy, herbal, or subtle fruity notes. The compound can be found in essential oil blends, flavoring agents for vegetables and fruits, and various cosmetic perfuming products. Usage levels are typically controlled and guided by industry standards to ensure consumer safety.
What safety regulations and handling precautions are associated with hexyl tiglate?
Safety assessments classify hexyl tiglate as an irritant, specifically causing skin and eye irritation and potential respiratory irritation upon exposure. Regulatory frameworks such as IFRA (Global) provide recommended usage limits, generally permitting up to 8 % in fragrance concentrates. Proper handling includes avoiding inhalation of vapors, using protective clothing and gloves, and ensuring good ventilation. Storage should be in cool, dry conditions protected from heat and light to maintain stability. Detailed safety data sheets provide further guidance on first aid and disposal practices.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
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| 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): | HMDB36211 |
| FooDB: | FDB015069 |
| Export Tariff Code: | 2916.19.6000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
General Material Information
| Preferred name | hexyl tiglate |
| Trivial Name | Hexyl tiglate |
| Short Description | 2-methyl-2-butenoic acid, hexyl ester |
| Formula | C11 H20 O2 |
| CAS Number | 16930-96-4 |
| ECHA Number | 240-997-1 |
| FDA UNII | Search |
| MDL | MFCD00016625 |
| xLogP3-AA | 3.60 (est) |
| NMR Predictor | External link |
| Synonyms |
|
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 184.27879333496 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.397 to 7.481 |
| Refractive Index | 1.439 to 1.448 @ 20 °C |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.052 mmHg @ 25 °C |
| Flash Point TCC Value | 108 °C TCC |
| logP (o/w) | 4.263 est |
| Shelf life | 24 months (or longer if stored properly.) |
| Storage notes | Store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Solubility | |
| alcohol | Yes |
| dipropylene glycol | Yes |
| paraffin oil | Yes |
| water, 15.2 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Green | |
| fresh, green, natural, oily, herbal, fruity | |
| Odor strength | high , recommend smelling in a 10.00 % solution or less |
| Substantivity | > 4 hour(s) at 100.00 % |
| Luebke, William tgsc, (1994) | At 10.00 % in dipropylene glycol. fresh green natural oily herbal fruity |
| Flavor Type: Green | |
| green, nasturtium, oily, creamy, herbal, plastic | |
| Luebke, William tgsc, (1994) | Green nasturtium oily creamy herbal plastic |
Occurrences
| (data available) |
Potential Uses
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36 - Wear suitable protective clothing. | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| Skin irritation (Category 2), H315 Eye irritation (Category 2A), H319 Specific target organ toxicity - single exposure (Category 3), Respiratory system, H335 | |
| GHS Label elements, including precautionary statements | |
| Pictogram |  |
| Signal word | Warning |
| Hazard statement(s) | |
| H315 - Causes skin irritation H319 - Causes serious eye irritation H335 - May cause respiratory irritation | |
| Precautionary statement(s) | |
| P261 - Avoid breathing dust/fume/gas/mist/vapours/spray. P264 - Wash skin thouroughly after handling. P271 - Use only outdoors or in a well-ventilated area. P280 - Wear protective gloves/protective clothing/eye protection/face protection. P302 + P352 - IF ON SKIN: wash with plenty of soap and water. P304 + P340 - IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305 + P351 + P338 - IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P312 - Call a POISON CENTER or doctor/physician if you feel unwell. P321 - Specific treatment (see supplemental first aid instructions on this label). P332 + P313 - IF SKIN irritation occurs: Get medical advice/attention. P337 + P313 - IF eye irritation persists: Get medical advice/attention. P362 - Take off contaminated clothing and wash before reuse. P403 + P233 - Store in a well-ventilated place. Keep container tightly closed. P405 - Store locked up. P501 - Dispose of contents/ container to an approved waste disposal plant. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 > 5000 mg/kg Dispose of contents/ container to an approved waste disposal plant. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Dispose of contents/ container to an approved waste disposal plant. | |
| 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 | |||
| Recommendation for hexyl tiglate usage levels up to: | |||
| 8.0000 % in the fragrance concentrate. | |||
Safety references
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):16930-96-4 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :28151 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| hexyl 2-methylbut-2-enoate |
| Chemidplus:0016930964 |
| RTECS:GQ5780000 for cas# 16930-96-4 |