Grundinformationen
- Standard-SMILES
Cc1cccs1- InChIKey
XQQBUAPQHNYYRS-UHFFFAOYSA-N- Summenformel
- C5H6S
- Durchschnittliche Molmasse
- 98,17 g/mol
- Monoisotopische Masse
- 98,01902119
Überblick
2-methylthiophene is a member of the class of thiophenes that is thiophene in which the hydrogen atom at position 2 is substituted by a methyl group. It has a role as a flavouring agent and a Maillard reaction product. It is a volatile organic compound and a member of thiophenes. It is functionally related to a thiophene.
Namen und Bezeichner
- Bevorzugter Name
- 2-Methylthiophene
- IUPAC
- 2-methylthiophene
- Lokaler Name
- 2-Methylthiophen
- Englischer Name
- 2-Methylthiophene
- Summenformel
- C5H6S
- Molmasse
- 98.17
Namen und Synonyme
2-METHYLTHIOPHENE554-14-3Thiophene, 2-methyl-alpha-MethylthiopheneCCRIS 29362-Methylthiacyclopentadiene2-thiotolene2-methylthiophenEINECS 209-063-0BRN 0103734AI3-159117115JAP77A
Weitere Namen anzeigen
methylthiol2-Methylthiophene CAS NO.554-14-32-methylthiacyclopentadiene (2-methylthiophene)2MTα-Thiotolene2-methyl-thiophen5-Methylthiophene
.ALPHA.-METHYLTHIOPHENEDTXSID3060291FEMA NO. 4928CHEBI:141567alphaMethylthiopheneThiophene, 2methylRefChem:476298DTXCID7041883
Datenbank-Bezeichner
- CAS
25154-40-9、554-14-3- PubChem CID
- 11126
- DTXSID
DTXSID3060291- ChEBI
CHEBI:141567- UNII
- 7115JAP77A
- EC Number
- 209-063-0
- Nikkaji
- J2.203.198H、J6.459I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 28,2 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 6
- Formalladung
- 0
- Komplexität
- 43,2
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Thiophenes
SpringerMaterials PropertiesSchoenflies notation
LogP
2.33
2.33
Flavoring AgentsEU Flavoring substances
Solubility112.6 mg/L @ 25 °C (exp)
Boiling Point112.00 °C. @ 760.00 mm Hg
Melting Point-63.4 °C
Vapor Pressure24.9 [mmHg]
Physical Description
Clear colorless liquid; [Sigma-Aldrich MSDS]
Liquid
Physikochemische Eigenschaften
- Schmelzpunkt
- -63 °C · -63 °C (lit.)
- Siedepunkt
- 113 °C · 113 °C (lit.)
- Dichte
- 1.014 g/mL · 1.014 g/mL at 25 °C (lit.)
- Dampfdruck
- 47.6 mm · 47.6 mm Hg ( 37.7 °C)
- Brechungsindex
- 20 · n20/D 1.52(lit.)
- Flammpunkt
- 45 °F · 45 °F
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- immiscible
- Aggregatzustand
- Liquid
- Wichte
- 1.025 · 1.025 (20℃)
- Farbe
- Clear colorless to yellow
- Geruch (Odor)
- 0.01 % · at 0.01 % in propylene glycol. sulfurous alliaceous onion roasted green
- Geruchsart
- sulfurous
- Wasserlöslichkeit
- immiscible
- Spezifische Wärmekapazität
- 1.53 J/ · Cp(liquid): 1.53 J/(g·K), at 25℃
- BRN
- 103734 · 103734
- Henry's Law Constant
- 4.1 · 4.1×10-3 mol/(m3Pa) at 25℃, Brockbank (2013)
- InChI
- 1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
- InChIKey
- XQQBUAPQHNYYRS-UHFFFAOYSA-N
- SMILES
- Cc1cccs1
- LogP
- 2.33 · 2.330
- CAS Datenbank
- 554 · 554-14-3(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Thiophene, 2-methyl-(554-14-3)
- EPA chemische Informationen
- 2 · Thiophene, 2-methyl- (554-14-3)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 0.8% (11 of 1456) of reports.
Danger
H225 (10.8%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1456 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Thiophene, 2-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Methylthiophene: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesFlam. Liq. 2 (10.8%)
Toxikologische Informationen
Toxicity DataLC50 (mouse) = 11,500 mg/m3/2hr
Sicherheitsdaten
- F
- 10-13
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29349990
- RTECS-Nr.
- XM9625000
- risk_code
- 11-22-36/37/38-37-2017/11/22
- hazard_code
- F,Xn,Xi
- safety_code
- 16-37/39-26-36-33-7/9
- hazard_class
- 3
- packing_group
- II
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Flam. Liq. 2
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesFlavoring agent that naturally occurs in grilled and roasted beef, papaya, cooked shrimp, whiskey, and in trace amounts in roasted chicken; [ExPub: EFSA]
General Manufacturing InformationThiophene, 2-methyl-: ACTIVE
Anwendungen
Verwenden2-Methylthiophene, is used as a flavoring agent that naturally occurs in grilled and roasted beef, papaya, cooked shrimp, whiskey, and in trace amounts in roasted chicken;
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