FlavScents AInsights Entry: 3-Mercaptoheptyl Acetate

1. Identity & Chemical Information

• Common Name(s): 3-Mercaptoheptyl acetate
• IUPAC Name: Heptane-3-thiol acetate
• CAS Number: 548774-80-7
• FEMA Number: Not available
• Other Identifiers: Not available
• Molecular Formula: C9H18O2S
• Molecular Weight: 190.30 g/mol

3-Mercaptoheptyl acetate is a single chemical compound characterized by the presence of a thiol group and an ester functional group. The thiol group contributes to its distinctive sulfurous odor, while the ester group is associated with fruity and sweet notes. This combination of functional groups is crucial for its sensory properties, making it relevant in both flavor and fragrance applications.

Citation hooks: FlavScents; PubChem; FEMA

2. Sensory Profile

3-Mercaptoheptyl acetate is known for its complex sensory profile, which includes a combination of sulfurous, fruity, and sweet notes. The odor is often described as reminiscent of grapefruit or passion fruit, with a noticeable sulfurous undertone that adds depth and character. The intensity of the odor is moderate, and it has a good diffusion, making it suitable for use as an impact note in formulations.

The taste and odor thresholds for 3-mercaptoheptyl acetate are not well-documented in the literature. However, its potent sensory characteristics suggest that it is typically used at low concentrations to achieve the desired effect without overpowering other components in a formulation.

Citation hooks: FlavScents; peer-reviewed sensory literature

3. Natural Occurrence & Formation

3-Mercaptoheptyl acetate is not commonly found in nature and is primarily synthesized for use in flavor and fragrance applications. Its formation is typically achieved through chemical synthesis, involving the esterification of 3-mercaptoheptanol with acetic acid. This synthetic pathway allows for the controlled production of the compound, ensuring consistency in its sensory properties.

Due to its synthetic origin, 3-mercaptoheptyl acetate does not qualify for a "natural flavor" or "natural fragrance" designation under most regulatory frameworks. However, it can be used in formulations that aim to mimic natural profiles, such as tropical fruit or citrus notes.

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

4. Use in Flavors

3-Mercaptoheptyl acetate is utilized in a variety of flavor applications, particularly in fruit flavors such as grapefruit, passion fruit, and other tropical fruits. Its functional role in flavor systems is primarily as an impact note, providing a distinctive sulfurous and fruity character that enhances the overall profile.

Typical use levels in finished food or beverage products are not extensively documented, but industry practice suggests low ppm levels, often ranging from 0.1 to 1 ppm, depending on the desired intensity and the complexity of the flavor matrix. It is important to note that these values are industry-typical estimates and should be verified through formulation trials.

The stability of 3-mercaptoheptyl acetate can be affected by heat and pH, with potential degradation under high-temperature conditions or in highly acidic or basic environments. Formulators should consider these factors when incorporating it into products that undergo thermal processing or have extreme pH levels.

Citation hooks: FlavScents; FEMA GRAS documentation; formulation literature

5. Use in Fragrances

In fragrance applications, 3-mercaptoheptyl acetate is valued for its ability to impart a fresh, fruity, and slightly sulfurous note. It is commonly used in citrus and tropical fragrance families, where it serves as a modifier or impact note to enhance realism and complexity.

Typical concentration ranges in fragrance formulations are not well-documented, but it is generally used at trace levels to avoid overpowering the overall scent profile. Its volatility allows it to contribute to the top and middle notes of a fragrance, providing an initial burst of freshness that transitions smoothly into the heart of the composition.

Citation hooks: FlavScents; IFRA; fragrance chemistry texts

6. Regulatory Status (Regional Overview)

United States

• Flavor Use: Not explicitly listed as FEMA GRAS.
• Fragrance Use: No specific restrictions identified.

European Union

• Flavor Use: Not listed under Regulation (EC) No 1334/2008.
• Fragrance Use: No specific restrictions identified.

United Kingdom

• Post-Brexit alignment with EU regulations; no divergence noted.

Asia

• Japan, China, ASEAN: High-level regulatory information not clearly reported.

Latin America

• Brazil, MERCOSUR: High-level regulatory information not clearly reported.

Overall, 3-mercaptoheptyl acetate does not have explicit approvals for flavor use in major regions, and its use in fragrances appears to be unrestricted. Formulators should verify compliance with local regulations before use.

Citation hooks: FEMA; EFSA; national authority publications

7. Toxicology, Safety & Exposure Considerations

Oral Exposure

• Flavor Use: Data not found for ADI, TTC, or MSDI. Industry practice suggests cautious use at low ppm levels to minimize exposure.

Dermal Exposure

• Fragrance Use: No specific data on irritation or sensitization. IFRA guidelines should be consulted for safe use levels.

Inhalation Exposure

• Volatility suggests potential for inhalation exposure, but no specific occupational safety data found. General ventilation and exposure minimization are recommended.

The risk profiles for food and fragrance applications may differ due to the routes of exposure, with dermal and inhalation considerations being more relevant for fragrance use.

Citation hooks: EFSA; FEMA; PubChem; toxicology literature

8. Practical Insights for Formulators

3-Mercaptoheptyl acetate is a valuable material for its ability to impart a unique combination of sulfurous and fruity notes. It is particularly effective in enhancing the authenticity of tropical fruit and citrus profiles. Formulators should be aware of its potent sensory impact and use it judiciously to avoid overpowering other components.

Synergies can be achieved by combining it with other esters and thiols to create complex and balanced profiles. Common pitfalls include overuse, leading to an undesirable sulfurous intensity, and stability issues under extreme processing conditions.

Citation hooks: FlavScents; industry practice

9. Confidence & Data Quality Notes

The data on 3-mercaptoheptyl acetate is limited, with well-established sensory characteristics but less comprehensive regulatory and toxicological information. Industry practices are often undocumented, and formulators should rely on empirical testing to determine optimal use levels. Known data gaps include specific regulatory approvals 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
• 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 2026-01-26 16:16:39 GMT (p2)