Basic information
- CAS
98-02-2- Standard SMILES
SCc1ccco1- InChIKey
ZFFTZDQKIXPDAF-UHFFFAOYSA-N- Molecular formula
- C5H6OS
- Average molar mass
- 114.17 g/mol
- Monoisotopic mass
- 114.01393598
Names & identifiers
- Preferred name
- 2-Furanmethanethiol
- IUPAC
- furan-2-ylmethanethiol
- English name
- Furfuryl mercaptan
- Molecular formula
- C5H6OS
- Molecular weight
- 114.17
Names & synonyms
Furfuryl mercaptan98-02-22-FURANMETHANETHIOL2-Furylmethanethiol2-Furylmethyl mercaptan2-Furfurylmercaptan2-FurfurylthiolFEMA No. 2493DTXSID705265429W096TCPGNSC-41142DTXCID4031227
Show more names
FEMA 2493Furfural mercaptanALPHA-FURFURYL MERCAPTANusafb-58NSC 41142USAF B-58Coffee mercaptan
RefChem:607800202-628-2Furfuryl thiolfuran-2-yl-methanethiolfuran-2-ylmethanethiolFurfurylmercaptan2-(Mercaptomethyl)furan175236-33-6
Database identifiers
- CAS
98-02-2- PubChem CID
- 7363
- DTXSID
DTXSID7052654- ChEMBL
CHEMBL3560314- ChEBI
CHEBI:166536- UNII
- 29W096TCPG
- EC Number
- 202-628-2
- Nikkaji
- J21.666F
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 14.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 56
Experimental & physicochemical properties
Density1.125-1.135 (20 °C)
Solubility
5000 mg/L @ 20 °C (exp)
Insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point
263.00 to 265.00 °C. @ 17.00 mm Hg
154-155 °C
Melting Point113.00 to 115.00 °C. @ 760.00 mm Hg
Refractive Index1.527-1.542
Physical DescriptionColourless oily liquid; extremely powerful and diffusive odour which on dilution becomes agreeable, coffee-like, caramellic-burnt, sweet
Kovats Retention Index
883；891；883；883；901；888；889；887；881；892；894；907；900；901；903；878；878；883；890；892
907；915；911；911；907；928；914；915；908；912；915；918；918；918；909；913；909；909；910；909
1439；1417；1432；1437；1425；1435；1443；1425；1424；1427；1430；1423；1430；1430；1431；1420；1431；1431；1414；1431
Physicochemical properties
- Melting point
- 157.5 °C · 157.5 °C
- Boiling point
- 155 °C · 155 °C(lit.)
- Density
- 1.132 g/mL · 1.132 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.531(lit.)
- FEMA
- 2493 · 2493 | FURFURYL MERCAPTAN
- FLAVIS Number
- 13.026 · 13.026 | 2-Furanmethanethiol
- Flash point
- 113 °F · 113 °F
- storage temp.
- Flammables area
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- pka
- 9.59 · 9.59±0.10(Predicted)
- form
- Liquid
- color
- Clear colorless to pale yellow
- Odor
- 0.1 % · at 0.10 % in dipropylene glycol. sulfury roasted coffee oily fatty burnt smoky
- Odor Type
- coffee
- biological source
- synthetic
- Water Solubility
- insoluble
- Sensitive
- Air Sensitive
- JECFA Number
- 1072 · 1072
- BRN
- 383594 · 383594
- Stability
- Air Sensitive
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
- InChIKey
- ZFFTZDQKIXPDAF-UHFFFAOYSA-N
- SMILES
- SCc1ccco1
- LogP
- 1.73 · 1.73
- CAS DataBase Reference
- 98 · 98-02-2(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- FURFURYL MERCAPTAN
- FDA UNII
- 29 W096TCPG · 29W096TCPG
- NIST Chemistry Reference
- 2 · 2-Furanmethanethiol(98-02-2)
- EPA Substance Registry System
- 2 · 2-Furanmethanethiol (98-02-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H226
- Precautionary statements
- 501 · P501-P261-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P361+P364-P303+P361+P353-P301+P310+P330-P304+P340+P311-P403+P233-P403+P235-P405
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xn
- Risk Statements
- 10 · 10-36/37-20/21/22
- Safety Statements
- 23 · 23-24/25-16-36-26-7/9
- RIDADR
- 3336 · UN 3336 3/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 2100000 · LU2100000
- F
- 10 · 10-13-23
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29321900 · 29321900
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 · Flam. Liq. 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1702) of reports.
Warning
H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1702 reports by companies from 5 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1 of 1702 reports by companies.；There are 4 notifications provided by 1701 of 1702 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: 2-Furanmethanethiol
Regulation (EC) No 1831/2003 (amended)
2-Furanmethanethiol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Furanmethanethiol: Environment tier I assessment
Hazard Classes and Categories
Flam. Liq. 3 (> 99.9%)
Flammable liquids - Category 3
Regulatory information
Regulatory Information
Chemical: 2-Furanmethanethiol
Regulation (EC) No 1831/2003 (amended)
2-Furanmethanethiol: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- F
- 10-13-23
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- LU2100000
- ridadr
- UN 3336 3/PG 3
- hs_code
- 29321900
- risk_code
- 10-36/37-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06
- hazard_code
- F,Xn
- safety_code
- 23-24/25-16-36-26-7/9
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H301+H311+H331-H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P501-P261-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P361+P364-P303+P361+P353-P301+P310+P330-P304+P340+P311-P403+P233-P403+P235-P405
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationSubstances added to foods and medicine to improve the taste.
Cellular LocationsCytoplasm；Extracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Furanmethanethiol: ACTIVE
Applications
DescriptionFurfuryl mercaptan has a characteristic unpleasant odor. It is prepared by reacting thiourea and furfuryl chloride with subsequent hydrolysis of the reaction product; also by reduction of difurfuryl disulfide in alcoholic solution using zinc dust and a small amount of acetic acid or using activated alumina. Furfuryl mercaptan tends to polymerize when heated in the presence of mineral acids.
OccurrenceReported found in raw and roasted chicken, cooked beef, grilled pork, sesame seed oil, coffee and popcorn; tends to polymerize when heated in the presence of mineral acids
UsesFurfuryl Mercaptam is a volatile flavor component of corn tortilla chips.
General DescriptionDarkens on storage
Preparation methods
PreparationFurfuryl mercaptan is prepared from furfuryl alcohol, thiourea, and hydrogen chloride.The resulting S-furfurylisothiouronium chloride is cleaved with sodium hydroxide to give furfuryl mercaptan.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Additional notes
DefinitionChEBI: 2-Furanmethanethiol is a heteroarene.
Related reactions
43 records
Compound notes
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