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-like qualities, often associated with fruity and floral notes. The structural combination of these functional groups makes it a valuable compound in both flavor and fragrance applications.

Citation hooks: FlavScents; PubChem; FEMA

2. Sensory Profile

3-Mercaptohexyl acetate is known for its potent and complex sensory profile. It exhibits a strong, fruity odor reminiscent of grapefruit and passion fruit, with subtle sulfurous undertones due to the thiol group. The compound is often described as having a high intensity and good diffusion, making it an impactful note in formulations. While specific taste and odor thresholds are not well-documented, its strong character suggests it is effective at low concentrations.

Citation hooks: FlavScents; peer-reviewed sensory literature

3. Natural Occurrence & Formation

3-Mercaptohexyl acetate is naturally found in various fruits, including grapefruit and passion fruit, where it contributes to their characteristic aromas. It can form through enzymatic reactions during fruit ripening or processing. Its presence in natural sources supports its designation as a "natural flavor" in certain regulatory contexts.

Citation hooks: FlavScents; food chemistry literature; EFSA/JECFA monographs

4. Use in Flavors

This compound is primarily used in fruit flavor formulations, particularly those mimicking grapefruit, passion fruit, and other tropical fruits. It serves as an impact note, providing authenticity and depth to flavor profiles. Typical use levels in finished food or beverages range from 0.1 to 5 ppm, with higher concentrations potentially leading to overpowering sulfur notes. It is relatively stable under acidic conditions but may degrade under high heat or oxidative environments.

Citation hooks: FlavScents; FEMA GRAS documentation; formulation literature

5. Use in Fragrances

In fragrance applications, 3-mercaptohexyl acetate is utilized in citrus and tropical-themed perfumes and personal care products. It acts as a modifier, enhancing the freshness and realism of the fragrance. Concentration ranges are typically low, often below 0.1%, due to its potent odor. It contributes primarily to the top notes, given its volatility.

Citation hooks: FlavScents; IFRA; fragrance chemistry texts

6. Regulatory Status (Regional Overview)

• United States: Not explicitly listed as FEMA GRAS; usage in flavors may be subject to general safety evaluations.
• European Union: Not specifically listed under Regulation (EC) No 1334/2008; may be used under general flavoring principles.
• United Kingdom: Follows EU regulations post-Brexit with no significant divergence reported.
• Asia: Limited specific data; generally follows international safety assessments.
• Latin America: Usage is typically aligned with international standards, though specific national regulations may vary.

Citation hooks: FEMA; EFSA; national authority publications

7. Toxicology, Safety & Exposure Considerations

For oral exposure, specific ADI or MSDI values are not available, but the compound is generally considered safe at typical flavor use levels. Dermal exposure in fragrance applications should be monitored for potential irritation or sensitization, although no specific IFRA restrictions are noted. Inhalation exposure is minimal due to low volatility at typical use concentrations, but occupational safety measures should be observed during handling.

Citation hooks: EFSA; FEMA; PubChem; toxicology literature

8. Practical Insights for Formulators

3-Mercaptohexyl acetate is valued for its ability to impart a realistic and vibrant fruitiness to both flavors and fragrances. It synergizes well with other fruity and citrus notes but can be challenging to balance due to its potent sulfur character. Formulators should be cautious of overuse, which can lead to undesirable off-notes, and consider its stability under various processing conditions.

Citation hooks: FlavScents; industry practice

9. Confidence & Data Quality Notes

The data on 3-mercaptohexyl acetate is well-established in terms of its sensory characteristics and typical applications. However, specific regulatory approvals and toxicological data are less documented, requiring formulators to rely on industry-typical practices and general safety assessments.

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 2026-04-07 13:35:19 GMT (p2)