FlavScents AInsights Entry for 3-Mercaptohexyl Acetate (CAS: 136954-20-6)
1. Identity & Chemical Information
- Common Name(s): 3-Mercaptohexyl acetate
- IUPAC Name: Hexyl 3-mercaptoacetate
- CAS Number: 136954-20-6
- FEMA Number: Not available
- Other Identifiers: Not available
- Molecular Formula: C8H16O2S
- Molecular Weight: 176.28 g/mol
3-Mercaptohexyl acetate is characterized by the presence of a thiol group, which is crucial for its distinctive odor profile. The acetate group contributes to its ester functionality, influencing its volatility and sensory characteristics. The compound's structure is significant in determining its role in flavor and fragrance applications, where the thiol group often imparts a sulfurous, fruity note.
Citation hooks: FlavScents; PubChem; FEMA
2. Sensory Profile
3-Mercaptohexyl acetate is known for its potent and distinctive odor, often described as fruity with nuances of grapefruit and passion fruit. The intensity of its aroma is high, making it a powerful impact note in formulations. It is typically used in low concentrations due to its strong diffusion and character.
The taste and odor thresholds for 3-mercaptohexyl acetate are not well-documented in the literature, but its sensory role is primarily as an impact note, providing a fresh, tropical fruit character to both flavors and fragrances.
Citation hooks: FlavScents; peer-reviewed sensory literature
3. Natural Occurrence & Formation
3-Mercaptohexyl acetate is not commonly found in nature but can be formed through synthetic pathways. It is often produced via esterification reactions involving hexanol and thiol derivatives. Its presence in natural products is limited, and it is primarily used in formulations that aim to replicate or enhance natural fruit aromas.
The compound's synthetic origin means it does not typically qualify for "natural flavor" or "natural fragrance" designations unless derived from natural precursors through approved processes.
Citation hooks: FlavScents; food chemistry literature; EFSA/JECFA monographs
4. Use in Flavors
3-Mercaptohexyl acetate is utilized in various flavor categories, including tropical fruit, citrus, and exotic fruit profiles. Its functional role in flavor systems is as an impact note, providing a burst of fresh, fruity aroma that enhances the overall sensory experience.
Typical use levels in finished food or beverage products range from 0.1 to 5 ppm, depending on the desired intensity and the complexity of the flavor matrix. These values are industry-typical estimates, as specific documented ranges are not widely available.
The compound is relatively stable under normal conditions but may degrade under extreme heat or acidic conditions, which can affect its sensory properties.
Citation hooks: FlavScents; FEMA GRAS documentation; formulation literature
5. Use in Fragrances
In fragrance applications, 3-mercaptohexyl acetate is used across various fragrance families, including fruity, floral, and green compositions. It serves as a modifier or impact note, adding a fresh, fruity dimension to the fragrance profile.
Typical concentration ranges in fragrance formulations are from trace amounts up to 0.5%, depending on the desired effect and the complexity of the fragrance. Its volatility allows it to contribute primarily to the top and middle notes of a fragrance.
Citation hooks: FlavScents; IFRA; fragrance chemistry texts
6. Regulatory Status (Regional Overview)
- United States: Not explicitly listed as FEMA GRAS; usage should comply with general safety standards.
- European Union: Not specifically listed under Reg. (EC) No 1334/2008; usage should align with general flavoring regulations.
- United Kingdom: Follows EU regulations post-Brexit; no specific divergence noted.
- Asia: Limited specific data; general compliance with local flavor and fragrance regulations is advised.
- Latin America: Limited specific data; adherence to MERCOSUR and local regulations is recommended.
The regulatory landscape for 3-mercaptohexyl acetate is characterized by harmonized assumptions rather than explicit approvals, with variability in country-specific regulations.
Citation hooks: FEMA; EFSA; national authority publications
7. Toxicology, Safety & Exposure Considerations
For oral exposure, specific ADI, TTC, or MSDI values for 3-mercaptohexyl acetate are not clearly reported. However, its use in flavors should be guided by general safety assessments and industry practices.
Dermal exposure in fragrance applications should consider potential irritation or sensitization, although specific IFRA guidelines for this compound are not available. Inhalation exposure is generally low due to its use in small quantities, but occupational safety measures should be observed during handling.
The risk profiles for food and fragrance applications are generally similar, with no significant differences noted in available literature.
Citation hooks: EFSA; FEMA; PubChem; toxicology literature
8. Practical Insights for Formulators
3-Mercaptohexyl acetate is valued for its ability to impart a fresh, fruity character to both flavors and fragrances. It synergizes well with other fruity and floral notes, enhancing the overall complexity and appeal of the formulation.
Common formulation pitfalls include overuse, which can lead to an overpowering sulfurous note, and instability under extreme conditions. It is frequently under-used in complex matrices where its impact can be masked by other components.
Citation hooks: FlavScents; industry practice
9. Confidence & Data Quality Notes
The data on 3-mercaptohexyl acetate is well-established in terms of its sensory profile and general use in flavors and fragrances. However, specific regulatory approvals and toxicological data are less documented, leading to reliance on industry-typical practices and harmonized assumptions.
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 2026-09-02 14:03:48 GMT (p2)
