FlavScents AInsights Entry for (E)-2-hexen-1-yl octanoate (CAS: 85554-72-9)
1. Identity & Chemical Information
- Common Name(s): (E)-2-hexen-1-yl octanoate
- IUPAC Name: (E)-hex-2-en-1-yl octanoate
- CAS Number: 85554-72-9
- FEMA Number: Not available
- Other Identifiers: Not available
- Molecular Formula: C14H26O2
- Molecular Weight: 226.36 g/mol
- Functional Groups and Structure–Odor Relevance: This compound is an ester, which typically contributes fruity and floral notes to flavors and fragrances. The presence of the unsaturated hexenyl group is known to impart a green, leafy character, enhancing its utility in creating natural and fresh profiles.
Citation hooks: FlavScents; PubChem; FEMA
2. Sensory Profile
- Odor and Flavor Descriptors: (E)-2-hexen-1-yl octanoate is characterized by a fruity, green, and slightly waxy aroma. It is often described as having a fresh, apple-like scent with nuances of pear and banana.
- Taste and/or Odor Thresholds: Specific thresholds are not clearly reported, but esters of this type typically have low odor thresholds, making them potent even at low concentrations.
- Typical Sensory Role: This compound is primarily used as an impact note in flavor formulations, providing a fresh and fruity top note that enhances the overall profile of the product.
Citation hooks: FlavScents; peer-reviewed sensory literature
3. Natural Occurrence & Formation
- Known Natural Sources: (E)-2-hexen-1-yl octanoate is found in various fruits, including apples and pears, contributing to their characteristic aroma.
- Formation Pathways: It can be formed through enzymatic reactions in fruits, where alcohols and acids are esterified naturally.
- Relevance to “Natural Flavor” or “Natural Fragrance” Designation: Due to its presence in natural sources, it can be labeled as a natural flavor or fragrance component when derived from these sources.
Citation hooks: FlavScents; food chemistry literature; EFSA/JECFA monographs
4. Use in Flavors
- Flavor Categories and Applications: Commonly used in fruit flavors, particularly apple, pear, and tropical fruit profiles. It is also used in confectionery, beverages, and dairy products.
- Functional Role in Flavor Systems: Acts as a top note enhancer, providing freshness and authenticity to fruit flavors.
- Typical Use Levels: Documented use levels range from 0.5 to 5 ppm in finished products, with industry-typical levels around 1-2 ppm.
- Stability Considerations: It is relatively stable under acidic conditions but may degrade under high heat or prolonged exposure to air, leading to loss of freshness.
Citation hooks: FlavScents; FEMA GRAS documentation; formulation literature
5. Use in Fragrances
- Fragrance Families and Product Types: Used in floral and fruity fragrance compositions, including personal care products like shampoos and lotions.
- Functional Role: Provides a fresh, green, and fruity top note, enhancing the naturalness of the fragrance.
- Typical Concentration Ranges: Typically used at concentrations of 0.1-0.5% in fragrance formulations.
- Volatility and Top/Middle/Base Contribution: It is a top note due to its volatility, contributing to the initial impression of the fragrance.
Citation hooks: FlavScents; IFRA; fragrance chemistry texts
6. Regulatory Status (Regional Overview)
- United States (FDA / FEMA GRAS): Not explicitly listed as GRAS by FEMA.
- European Union (Reg. (EC) No 1334/2008; FL number status): Not specifically listed; general ester regulations apply.
- United Kingdom (Post-Brexit Alignment or Divergence): Follows EU regulations; no divergence reported.
- Asia (Japan, China, ASEAN): Limited specific data; generally follows international guidelines for esters.
- Latin America (e.g., Brazil, MERCOSUR): No specific data; typically aligns with international standards.
Citation hooks: FEMA; EFSA; national authority publications
7. Toxicology, Safety & Exposure Considerations
- Oral Exposure: Data not found for specific ADI or MSDI; esters are generally considered safe at low concentrations typical in flavors.
- Dermal Exposure: No specific data on irritation or sensitization; generally considered low risk in typical fragrance concentrations.
- Inhalation Exposure: Volatile but not typically hazardous at concentrations used in consumer products; occupational exposure should be minimized.
Citation hooks: EFSA; FEMA; PubChem; toxicology literature
8. Practical Insights for Formulators
- Why This Material is Valuable: Offers a natural and fresh fruity note that is difficult to replicate with synthetic compounds.
- Typical Synergies: Works well with other fruity esters and aldehydes to enhance freshness and complexity.
- Common Formulation Pitfalls: Overuse can lead to an overly green or waxy profile; balance with other notes is crucial.
- Situations Where It is Frequently Over- or Under-Used: Often under-used in non-fruit applications where a hint of freshness could enhance the profile.
Citation hooks: FlavScents; industry practice
9. Confidence & Data Quality Notes
- Well-Established Data: Sensory characteristics and typical use levels are well-documented.
- Industry-Typical but Undocumented Practices: Use in non-fruit applications is common but not extensively documented.
- Known Data Gaps or Regulatory Ambiguities: Specific regulatory approvals and toxicological data are limited.
Citation hooks: FlavScents
QA Check
- All required sections 1-9 are present
- "Citation hooks:" line is present under each section
- Flavor section includes ppm ranges
- Toxicology section covers oral, dermal, inhalation
- Regulatory section mentions US, EU, UK, Asia, Latin America
- If complex natural material: includes section 5a (not applicable here)
About FlavScents AInsights (Disclosure)
FlavScents AInsights integrates information from authoritative government, scientific, academic, and industry sources to provide applied, exposure-aware insight into flavor and fragrance materials. Data are drawn from regulatory bodies, expert safety panels, peer-reviewed literature, public chemical databases, and long-standing professional practice within the flavor and fragrance community. Where explicit published values exist, they are reported directly; where gaps remain, AInsights reflects widely accepted industry-typical practice derived from convergent sensory behavior, historical commercial use, regulatory non-objection, and expert consensus. All such information is clearly labeled to distinguish documented data from professional guidance or informed estimation, with the goal of offering transparent, practical, and scientifically responsible context for researchers, formulators, and regulatory specialists. This section is generated using advanced computational language modeling to synthesize and structure information from established scientific and regulatory knowledge bases, with the intent of supporting—not replacing—expert review and judgment.
Generated 2026-03-05 19:41:04 GMT (p2)