furfuryl mercaptan
Enable an agent to identify furfuryl mercaptan, assess the condition and suitability of a particular sample, and determine evidence-supported handling and use.
Bundle → Layer → Finding → Questions Filled
6 bundles · 11 layers · 16 findings · 26 questions
Molecular identity Establishes exactly which furan-containing sulfur compound the registry entry denotes.
Structure and identifiers
Connects the registered name to a reproducible molecular identity.
Identity anchor
NIST identifies 2-furfurylthiol as CAS 98-02-2 and includes furfuryl mercaptan among its synonyms: [NIST Chemistry WebBook](https://webbook.nist.gov/cgi/cbook.cgi?ID=C98022&Mask=4).
- Does the candidate record specify furan-2-ylmethanethiol with a CH2SH substituent at ring position 2? definition
- Which authoritative records reconcile its CAS number, PubChem CID, EC number and structural identifiers? provenance
Related compound boundaries
Separates this thiol from neighbouring molecular identities and preparations.
Connectivity and chemical form
The model must distinguish the free thiol from ring-substitution variants, oxygen analogues, disulfides and derivatives.
- Is the supplied material the free thiol, a derivative, or a mixture containing it? boundary
- What analytical evidence distinguishes it from furfuryl alcohol, furfural and structurally similar sulfur compounds? measurement
Sample composition and grade Describes what a particular lot contains and what its grade claim supports.
Assay and carrier
Records the quantity of furfuryl mercaptan separately from solvents and other constituents.
Quantified thiol content
Assay results require a defined basis, calibration and treatment of the carrier.
- What is the measured furfuryl mercaptan content, and is it a mass fraction or chromatographic area percentage? measurement
- Which carrier, water content and intentional additives must be included when converting a dose to active thiol concentration? action
Impurities and grade evidence
Connects lot quality and origin claims to documented acceptance criteria.
Lot suitability
Purity, trace constituents and declared origin need separate evidence; a high assay alone does not establish suitability for food use.
- Which residual precursors, solvents, sulfur-containing impurities and unidentified peaks were measured, and against what limits? measurement
- What lot-specific documentation supports the declared grade and any natural-origin claim? provenance
Physical behaviour and stability Relates physical constants and storage history to sample condition.
Conditioned physical properties
Attaches conditions and methods to phase, volatility and liquid-property measurements.
Phase and volatility evidence
Physical-property records must distinguish measured values from estimates and identify pressure, temperature and sample purity.
- What melting/freezing point, boiling point and density are supported, with units and measurement conditions? measurement
- What vapour-pressure or partitioning evidence supports predicting loss from the intended container or matrix? measurement
Thiol condition over time
Evaluates compositional changes under actual storage and handling conditions.
Degradation and retest criteria
Potential oxidation, including disulfide formation, should be investigated through analytical evidence rather than inferred from age or colour alone.
- How do thiol assay and possible disulfide or other degradation peaks change with oxygen exposure, temperature and repeated opening? measurement
- Which validated storage conditions and retest criteria justify continued use of this lot? action
Aroma and matrix performance Structures evidence about sensory contribution and recoverable concentration.
Sensory response
Separates odour description, detection and recognition from instrumentally measured concentration.
Concentration-dependent aroma
Coffee-like or roasted descriptors and threshold claims require an identified matrix, concentration and sensory protocol.
- Which descriptors and detection or recognition thresholds are supported for furfuryl mercaptan in the specific matrix? measurement
- At what concentrations does its contribution change character or become unacceptable in that application? boundary
Matrix availability and analysis
Tracks differences between added, recovered and headspace-accessible thiol.
Recoverable and available thiol
Nominal addition, measured free thiol and headspace concentration are distinct quantities.
- Does the analytical method measure free furfuryl mercaptan, headspace abundance or material released during sample preparation? definition
- What recovery, detection limit and matrix-effect validation support the reported concentration? measurement
Hazards and use eligibility Connects the actual material and intended activity to current handling and regulatory evidence.
Handling and exposure
Records hazards and controls for the relevant concentration and formulation.
Material-specific controls
Current safety documentation must establish applicable classifications and controls; odour perception is not an exposure measurement.
- Which current SDS and jurisdictional classification apply to this neat substance or dilution, including flash-point evidence and test method? provenance
- What exposure limits, containment, protective equipment and spill controls are documented for the intended handling operation? action
Intended-use authorization
Distinguishes chemical registration from eligibility for a particular application.
Flavour-use conditions
An identifier or supplier grade claim does not independently establish permission for every food category, concentration or jurisdiction.
- Which authoritative flavouring or chemical-inventory entry applies to this identity in the destination jurisdiction? provenance
- Does the proposed use satisfy the applicable purity, product-category, concentration and labelling conditions? action
Evidence and external alignment What the world already says about this thing, gathered so the model can be checked against it.
Reported evidence
Findings from the breadth pass, kept separate from the structural claims.
Check these first
Recalled without web access and unsourced; every item is a lead to verify.
- Which of these check these first hold for the sense of furfuryl mercaptan this model covers, and on what evidence? provenance
Identifiers and schemes
Recalled without web access and unsourced; every item is a lead to verify.
- Which of these identifiers and schemes hold for the sense of furfuryl mercaptan this model covers, and on what evidence? provenance
Real-world use
Recalled without web access and unsourced; every item is a lead to verify.
- Which of these real-world use hold for the sense of furfuryl mercaptan this model covers, and on what evidence? provenance
Typical measurements
Recalled without web access and unsourced; every item is a lead to verify.
- Which of these typical measurements hold for the sense of furfuryl mercaptan this model covers, and on what evidence? provenance
Failure modes and hazards
Recalled without web access and unsourced; every item is a lead to verify.
- Which of these failure modes and hazards hold for the sense of furfuryl mercaptan this model covers, and on what evidence? provenance
Neighbouring kinds and how to tell them apart
Recalled without web access and unsourced; every item is a lead to verify.
- Which of these neighbouring kinds and how to tell them apart hold for the sense of furfuryl mercaptan this model covers, and on what evidence? provenance
Classifiers Filled
- Family
- Thing Registry
- Category
- Physical world and living systems
- Entry kind
- thing
- Plane
- PHY
- Domain
- PHY.MAT
What it is Filled
Furfuryl mercaptan, also called furan-2-ylmethanethiol or 2-furanmethanethiol, is an organosulfur compound with formula C5H6OS, consisting of a furan ring bearing a thiol-containing methyl group at the 2-position, and is a potent contributor to roasted-coffee aroma.
In scope
- Molecular identity and differentiation from related furan compounds
- Sample purity, impurities, dilution and grade
- Physical properties with measurement conditions
- Aroma contribution and concentration in a specified matrix
- Storage stability, handling hazards and jurisdiction-specific use eligibility
Out of scope
- Complete formulations of coffee, foods, fragrances or other containing products
- Manufacturing processes and production equipment
- Separate models of furfuryl alcohol, furfural and furfuryl disulfide
- Facility-wide exposure management and waste-treatment systems
- The overall sensory quality of a finished food or beverage
Why it exists Filled
Enable an agent to identify furfuryl mercaptan, assess the condition and suitability of a particular sample, and determine evidence-supported handling and use.
Distinguishing features Filled
- The identity is furan-2-ylmethanethiol, CAS 98-02-2, with molecular formula C5H6OS; verify structural agreement rather than relying on a trade name.
- Its furan ring bears a CH2SH substituent at position 2; the sulfur is outside the ring.
- The side chain terminates in a thiol group, distinguishing it from the alcohol group of furfuryl alcohol and the aldehyde group of furfural.
- The methylene spacer distinguishes it from a furanthiol with SH attached directly to the ring.
- A sample containing a furfuryl disulfide or a thiol-derived ester must distinguish those constituents from the unmodified mercaptan.
What robots and AI may and may not do Filled
Must not
- Use it in food above permitted levels or outside approved flavouring uses.
- Handle concentrated material without ventilation and protective equipment.
- Release it in shared spaces where its strong smell can be mistaken for a gas leak.
Only with a human decision
- Approving its use in food or consumer products.
May
- Describe furfuryl mercaptan as an aroma compound responsible for roasted coffee notes.
- Report its hazards and flavouring status from authoritative sources.
Moral aspects Filled
- Flavourings should be declared honestly so that consumers know what they eat.
Who is affected
- Flavour and food workers
- Consumers
- Neighbours of production sites
Owners Filled
Steward
The business that holds it; food regulators approve flavouring uses.
Links to other meta-models Filled
parent
- Q11173 - registry parent class
What else AI and robots need to interact with it Filled
Identity and identifiers required Filled
- Vercy registry: vr.tr.furfuryl-mercaptan
- Wikidata: Q5509474 (https://www.wikidata.org/wiki/Q5509474)
Direct properties required Filled
- Chemical identity: Furan-2-ylmethanethiol; CAS 98-02-2; PubChem CID 7363; formula C5H6OS
- Mercaptan assay: Mass fraction (%) or explicitly identified chromatographic area (%)
- Carrier and dilution: Carrier identity and concentration in mg/kg, mg/L or mass fraction
- Impurity profile: Identified constituents in mg/kg or mass fraction; unknown peaks separately recorded
- Physical state and transition properties: Phase at stated temperature and pressure; melting/freezing and boiling temperatures in °C with pressure
- Volatility and partitioning: Vapour pressure in Pa at stated °C; matrix-specific partition coefficient with convention
- Sensory potency: Detection or recognition threshold in a named matrix, with concentration units and protocol
- Storage condition: Container, atmosphere, temperature, light exposure, opening history and analytical status
- Hazard and use status: GHS classification, exposure-limit status and intended-use eligibility, each with jurisdiction, date and source
Recognition required Filled
- A colourless to pale yellow liquid with an intense roasted coffee and sulfur smell.
Capabilities and actions required Filled
- Resolve supplier names and identifiers to the registered molecular identity.
- Compare a sample certificate and analytical results with a proposed grade or use.
- Calculate dilution or delivered concentration from a verified assay and carrier composition.
- Assess whether storage history or analytical change warrants retesting or rejection.
- Compare aroma evidence across explicitly identified matrices and measurement methods.
- Determine applicable handling controls and use constraints from current authoritative records.
Hazards and failure modes required Filled
- Flammable liquid.
- Irritates eyes, skin and airways; its strong smell can cause nausea and false gas-leak alarms.
Standards and interfaces required Filled
- Globally Harmonized System of Classification and Labelling of Chemicals (GHS), United Nations.
Context of use required Filled
- Furfuryl mercaptan is encountered in roasted-coffee aroma and in research on the volatile compounds responsible for food aromas.
- It is used in flavor formulation to contribute roasted notes and as a reference substance in analytical work.
Sources Filled
- Wikidata item Q5509474: furfuryl mercaptan - identity and sense of the item
- Wikipedia: Furan-2-ylmethanethiol - general description of the item
Open questions
- Which authoritative sources reconcile the EC identifier and any conflicting physical-property values, especially boiling points reported at different pressures?
- What validated stability data establish storage conditions, significant degradation products and retest intervals for neat and diluted material?
- Which sensory thresholds and concentration-dependent descriptors are reproducible in relevant food matrices?
- Which current jurisdiction-specific hazard classifications and occupational exposure limits apply, and where are substance-specific limits absent?
- What current flavour-use permissions and purity requirements govern the intended application, including evidence needed for natural-origin claims?
Machine files
Provenance
thing registry research (pass 2) · unreviewed
Built from: models/things/publications/thing-q5509474/spec.json