Grundinformationen
- Standard-SMILES
SCc1ccco1- InChIKey
ZFFTZDQKIXPDAF-UHFFFAOYSA-N- Summenformel
- C5H6OS
- Durchschnittliche Molmasse
- 114,17 g/mol
- Monoisotopische Masse
- 114,01393598
Namen und Bezeichner
- Bevorzugter Name
- 2-Furanmethanethiol
- IUPAC
- furan-2-ylmethanethiol
- Lokaler Name
- 2-Furylmethanthiol
- Englischer Name
- Furfuryl mercaptan
- Summenformel
- C5H6OS
- Molmasse
- 114.17
Namen und Synonyme
Furfuryl mercaptan98-02-22-FURANMETHANETHIOL2-Furylmethanethiol2-Furylmethyl mercaptan2-Furfurylmercaptan2-FurfurylthiolFEMA No. 2493DTXSID705265429W096TCPGNSC-41142DTXCID4031227
Weitere Namen anzeigen
FEMA 2493Furfural mercaptanALPHA-FURFURYL MERCAPTANusafb-58NSC 41142USAF B-58Coffee mercaptan
RefChem:607800202-628-2Furfuryl thiolfuran-2-yl-methanethiolfuran-2-ylmethanethiolFurfurylmercaptan2-(Mercaptomethyl)furan175236-33-6
Datenbank-Bezeichner
- CAS
98-02-2- PubChem CID
- 7363
- DTXSID
DTXSID7052654- ChEMBL
CHEMBL3560314- ChEBI
CHEBI:166536- UNII
- 29W096TCPG
- EC Number
- 202-628-2
- Nikkaji
- J21.666F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,3
- Polarare Oberfläche (TPSA)
- 14,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 56
Experimentelle und physikochemische Eigenschaften
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
Physikochemische Eigenschaften
- Schmelzpunkt
- 157.5 °C · 157.5 °C
- Siedepunkt
- 155 °C · 155 °C(lit.)
- Dichte
- 1.132 g/mL · 1.132 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.531(lit.)
- FEMA
- 2493 · 2493 | FURFURYL MERCAPTAN
- Flammpunkt
- 113 °F · 113 °F
- storage temp.
- Flammables area
- Löslichkeit
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- pka
- 9.59 · 9.59±0.10(Predicted)
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to pale yellow
- Geruch (Odor)
- 0.1 % · at 0.10 % in dipropylene glycol. sulfury roasted coffee oily fatty burnt smoky
- Geruchsart
- coffee
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- insoluble
- JECFA Number
- 1072 · 1072
- BRN
- 383594 · 383594
- Stabilität
- Air Sensitive
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- 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 Datenbank
- 98 · 98-02-2(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2-Furanmethanethiol(98-02-2)
- EPA chemische Informationen
- 2 · 2-Furanmethanethiol (98-02-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
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
Regulatorische Informationen
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
Sicherheitsdaten
- F
- 10-13-23
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3336 3/PG 3
- hs_code
- 29321900
- RTECS-Nr.
- LU2100000
- risk_code
- 10-36/37-20/21/22
- hazard_code
- F,Xn
- safety_code
- 23-24/25-16-36-26-7/9
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Flam. Liq. 3
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological ClassificationSubstances added to foods and medicine to improve the taste.
Cellular LocationsCytoplasm；Extracellular
Verwendung und Herstellung
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
Anwendungen
BeschreibungFurfuryl 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
VerwendenFurfuryl Mercaptam is a volatile flavor component of corn tortilla chips.
Darstellung
synthetischeFurfuryl mercaptan is prepared from furfuryl alcohol, thiourea, and hydrogen chloride.The resulting S-furfurylisothiouronium chloride is cleaved with sodium hydroxide to give furfuryl mercaptan.
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