Grundinformationen
- Standard-SMILES
Cc1occc1S- InChIKey
RUYNUXHHUVUINQ-UHFFFAOYSA-N- Summenformel
- C5H6OS
- Durchschnittliche Molmasse
- 114,17 g/mol
- Monoisotopische Masse
- 114,01393581
Überblick
2-Methyl-3-furanthiol is a heteroarene.
Namen und Bezeichner
- Bevorzugter Name
- 2-Methyl-3-furanthiol
- IUPAC
- 2-methylfuran-3-thiol
- Lokaler Name
- 2-Methylfuran-3-thiol
- Englischer Name
- 2-Methyl-3-furanthiol
- Summenformel
- C5H6OS
- Molmasse
- 114.17
Namen und Synonyme
2-Methyl-3-furanthiol28588-74-12-Methylfuran-3-thiol3-FURANTHIOL, 2-METHYL-2-Methyl-3-mercaptofuran2-Methyl-3-furylthiol2-Methyl-3-furylmercaptanFEMA No. 3188DTXSID5047118N21RW1N179DTXCID3027118RefChem:88081
Weitere Namen anzeigen
FEMA 31882-Methyl-3-Mercapofuranfish thiol2-methyl-3-furanthioMethyl-3-furanethiol
249-094-72-methyl-3-furanethiol3-Mercapto-2-methylfuran2-methyl-furan-3-thiol2-methyl-3-sulfanylfuranOxycyclothione 030MFCD000102802-Methyl, 3-furanethiol
Datenbank-Bezeichner
- CAS
28588-74-1- PubChem CID
- 34286
- DTXSID
DTXSID5047118- ChEMBL
CHEMBL3188696- ChEBI
CHEBI:167074- UNII
- N21RW1N179
- EC Number
- 249-094-7
- Nikkaji
- J75.521D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 14,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 65,1
Experimentelle und physikochemische Eigenschaften
FragrancesFragrance Ingredient (2-Methyl-3-furanthiol) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.141-1.150
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water,soluble in organic solvents,oils
Miscible at room temperature (in ethanol)
Boiling Point
57.00 to 60.00 °C. @ 44.00 mm Hg
57-60 °C (44 mm Hg)
Refractive Index1.509-1.530
Physical DescriptionPale pink to pale orange liquid; aroma of roasted meat
Physikochemische Eigenschaften
- Siedepunkt
- 57 · 57-60 °C/44 mmHg (lit.)
- Dichte
- 1.145 g/mL · 1.145 g/mL at 25 °C
- Dampfdichte
- 1 · >1 (vs air)
- Brechungsindex
- 20 · n20/D 1.518(lit.)
- FEMA
- 3188 · 3188 | 2-METHYL-3-FURANTHIOL
- Flammpunkt
- 98 °F · 98 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- Löslichkeit
- soluble in Chloroform, Methanol
- pka
- 6.32 · 6.32±0.48(Predicted)
- Aggregatzustand
- Liquid
- Wichte
- 1.145 · 1.145
- Farbe
- Clear to hazy light pink to light orange
- Geruch (Odor)
- roast beef aroma
- Geruchsart
- sulfurous
- Biologische Quelle
- synthetic
- JECFA Number
- 1060 · 1060
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3
- InChIKey
- RUYNUXHHUVUINQ-UHFFFAOYSA-N
- SMILES
- Cc1occc1S
- LogP
- 2.14 · 2.14
- CAS Datenbank
- 28588 · 28588-74-1(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2-Methyl-3-furanthiol(28588-74-1)
- EPA chemische Informationen
- 3 · 3-Furanthiol, 2-methyl- (28588-74-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P271, P280, P284, P301+P316, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1707 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 3-Furanthiol, 2-methyl-
Regulation (EC) No 1831/2003 (amended)
3-Furanthiol, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 3-Furanthiol, 2-methyl-: Environment tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1228 3/PG 3
- hs_code
- 29321900
- RTECS-Nr.
- LU6235000
- risk_code
- 10-25-36-26-2017/10/25
- Toxizität
- mouse,LD50,oral,100mg/kg (100mg/kg),Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.
- hazard_code
- T,T+
- safety_code
- 16-45-39-38-28-26
- hazard_class
- 3.2
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Acute Tox. 3 OralFlam. Liq. 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information3-Furanthiol, 2-methyl-: ACTIVE
Anwendungen
Beschreibung2-Methyl-3-furanthiol has an odor and taste of roasted meat.
OccurrenceReported found in fatty fish and raw chicken, cooked beef and coffee.
Verwenden2-Methyl-3-furanthiol is used in baking food, meat and spices.
Darstellung
synthetischeBy a patented process.
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