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 odor, often described as fruity and sulfurous, which is typical for thiol-containing esters.

Citation hooks: FlavScents; PubChem; FEMA

2. Sensory Profile

3-Mercaptohexyl acetate is known for its potent and distinctive sensory attributes. It exhibits a fruity, tropical aroma with a noticeable sulfurous undertone, reminiscent of grapefruit and passion fruit. The intensity of its odor is high, making it an impactful note in both flavor and fragrance formulations. While specific taste and odor thresholds are not well-documented, its strong character suggests it is effective at low concentrations, often used as an impact note or modifier to enhance fruitiness and complexity in formulations.

Citation hooks: FlavScents; peer-reviewed sensory literature

3. Natural Occurrence & Formation

3-Mercaptohexyl acetate is naturally found in certain fruits, notably in passion fruit and grapefruit, where it contributes to their characteristic aromas. It can be formed through enzymatic reactions involving precursor compounds during the ripening of these fruits. Its presence in natural sources supports its designation as a "natural flavor" or "natural fragrance" component, depending on the extraction and processing methods used.

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

4. Use in Flavors

In flavor applications, 3-mercaptohexyl acetate is primarily used in fruit flavor formulations, particularly those mimicking tropical fruits like passion fruit and grapefruit. It serves as an impact note, providing authenticity and depth to the flavor profile. Typical use levels in finished food or beverage products range from 0.1 to 5 ppm, with higher concentrations potentially leading to overpowering sulfurous notes. Its stability is generally good under typical processing conditions, but it may degrade under extreme heat or acidic conditions.

Citation hooks: FlavScents; FEMA GRAS documentation; formulation literature

5. Use in Fragrances

3-Mercaptohexyl acetate is utilized in fragrance compositions to impart a fresh, fruity character. It is commonly found in citrus and tropical fragrance families, enhancing the realism and complexity of the scent. Its role can vary from a trace realism enhancer to a more prominent impact note, depending on the formulation. Concentration ranges in fragrances are typically low, often below 0.1%, due to its potent odor. It contributes primarily to the top and middle notes due to its moderate volatility.

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 Regulation (EC) No 1334/2008; usage should align with general flavoring guidelines.
• United Kingdom: Follows EU regulations post-Brexit with no significant divergence reported.
• Asia: Limited specific data; general compliance with local flavor and fragrance regulations is advised.
• Latin America: Usage should adhere to regional standards, with Brazil and MERCOSUR countries typically aligning with international norms.

Citation hooks: FEMA; EFSA; national authority publications

7. Toxicology, Safety & Exposure Considerations

For oral exposure, specific ADI or MSDI values for 3-mercaptohexyl acetate are not clearly reported. However, its use in flavors is generally considered safe at low concentrations typical in food products. Dermal exposure in fragrances should be evaluated for potential irritation or sensitization, although no specific IFRA restrictions are noted. Inhalation exposure is primarily relevant in occupational settings, where standard safety precautions should be observed due to its volatility.

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, enhancing overall complexity. Formulators should be cautious of its potent sulfurous character, which can dominate if overused. It is often under-utilized in formulations seeking a subtle tropical nuance.

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 natural occurrence. However, specific regulatory and toxicological data are less comprehensive, requiring formulators to rely on industry-typical practices and general safety guidelines. Known data gaps include precise usage limits and detailed 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

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 2026-01-29 01:36:20 GMT (p2)