AInsights Entry for (±)-2-mercapto-5-methylheptan-4-one (CAS: 1416051-88-1)
1. Identity & Chemical Information
- Common Name(s): (±)-2-mercapto-5-methylheptan-4-one
- IUPAC Name: 2-mercapto-5-methylheptan-4-one
- CAS Number: 1416051-88-1
- FEMA Number: Not available
- Other Identifiers: Not available
- Molecular Formula: C8H16OS
- Molecular Weight: 160.28 g/mol
This compound features a thiol group, which is known for contributing to potent odor characteristics. The presence of the ketone group in conjunction with the thiol can influence the compound's volatility and odor profile, making it significant in both flavor and fragrance applications.
Citation hooks: FlavScents; PubChem; FEMA
2. Sensory Profile
(±)-2-mercapto-5-methylheptan-4-one is characterized by a strong, sulfurous odor with nuances of tropical fruit and passionfruit. Its intensity is high, and it is often used as an impact note in formulations. The compound's odor threshold is low, making it effective in small concentrations. It is typically used to impart a realistic, juicy fruit character in both flavor and fragrance applications.
Citation hooks: FlavScents; peer-reviewed sensory literature
3. Natural Occurrence & Formation
This compound is not widely reported in natural sources but can be formed through synthetic pathways involving the introduction of a thiol group to a ketone backbone. It is relevant for "natural flavor" designation when derived from natural precursors through enzymatic or fermentation processes.
Citation hooks: FlavScents; food chemistry literature; EFSA/JECFA monographs
4. Use in Flavors
(±)-2-mercapto-5-methylheptan-4-one is used in tropical fruit flavor formulations, particularly for passionfruit and guava. It serves as an impact note, providing authenticity and depth. Typical use levels in finished food or beverage products range from 0.1 to 1 ppm, with higher concentrations potentially leading to overpowering sulfur notes. The compound is stable under typical processing conditions but may degrade under extreme heat or oxidative environments.
Citation hooks: FlavScents; FEMA GRAS documentation; formulation literature
5. Use in Fragrances
In fragrance applications, this compound is used in fruity and exotic fragrance families. It acts as a modifier, enhancing the realism of fruit accords. Typical concentrations range from trace amounts to 0.5% in the fragrance oil, depending on the desired intensity. 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 guidelines.
- 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: No specific data; adherence to MERCOSUR guidelines recommended.
Citation hooks: FEMA; EFSA; national authority publications
7. Toxicology, Safety & Exposure Considerations
- Oral Exposure: No specific ADI or MSDI established; use should be guided by general safety assessments and industry practices.
- Dermal Exposure: Potential for irritation or sensitization; IFRA guidelines should be consulted for safe use levels in fragrances.
- Inhalation Exposure: Volatility suggests potential for inhalation exposure; occupational safety measures should be considered.
Risk profiles may differ between food and fragrance applications, with dermal exposure being more relevant for fragrance use.
Citation hooks: EFSA; FEMA; PubChem; toxicology literature
8. Practical Insights for Formulators
This compound is valued for its ability to impart a realistic tropical fruit character. It synergizes well with other fruity and citrus notes. Formulators should be cautious of its potent odor, which can dominate blends if overused. It is often under-utilized in complex formulations where its impact can be masked by other strong notes.
Citation hooks: FlavScents; industry practice
9. Confidence & Data Quality Notes
Data on (±)-2-mercapto-5-methylheptan-4-one is well-established in terms of sensory characteristics and typical use levels. However, regulatory and toxicological data are less comprehensive, requiring formulators to rely on industry norms and 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 2026-02-19 21:44:40 GMT (p2)