4-Methylthiazol

4-Methylthiazole

HCID 12748CAS 693-95-8

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Grundinformationen

Standard-SMILES: Cc1cscn1
InChIKey: QMHIMXFNBOYPND-UHFFFAOYSA-N
Summenformel: C4H5NS
Durchschnittliche Molmasse: 99,16 g/mol
Monoisotopische Masse: 99,01427016

Überblick

4-methylthiazole is a 1,3-thiazole substituted by a methyl group at position 4. It has a role as a Maillard reaction product.

Namen und Bezeichner

Bevorzugter Name: 4-Methylthiazole
IUPAC: 4-methyl-1,3-thiazole
Lokaler Name: 4-Methylthiazol
Englischer Name: 4-Methylthiazole
Summenformel: C4H5NS
Molmasse: 99.15

Namen und Synonyme

4-METHYLTHIAZOLE693-95-84-Methyl-1,3-thiazoleThiazole, 4-methyl-FEMA No. 3716DTXSID5027300CHEBI:35626NSC-42976X8S174990RDTXCID307300RefChem:99952211-764-1

Weitere Namen anzeigen

MethylthiazoleFEMA 37164-Methyl ThiozoleBRN01052284-methyl-thiazol4-MethylthizaoleFEMA NUMBER 3716METHYLTHIAZOLE, 4-

4-methyl thiazole4-Methyl-ThiazoleMFCD00005340CHEMBL1566946HSDB 5747EINECS 211-764-1NSC 42976BRN 0105228

Datenbank-Bezeichner

CAS: 693-95-8
PubChem CID: 12748
DTXSID: DTXSID5027300
ChEMBL: CHEMBL1566946
ChEBI: CHEBI:35626
UNII: X8S174990R
EC Number: 211-764-1
Nikkaji: J539H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 41,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 6
Formalladung: 0
Komplexität: 46,8

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Thiazoles

SpringerMaterials PropertiesCoriolis coupling

LogP · 2 Einträge

0.97

OdorGREEN, NUTTY ODOR

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density · 2 Einträge

1.112 @ 25 MM HG

1.088-1.092

Physikochemische Eigenschaften

Schmelzpunkt: 134 °C · 134 °C
Siedepunkt: 133 · 133-134 °C (lit.)
Dichte: 1.09 g/mL · 1.09 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.524(lit.)
FEMA: 3716 · 3716 | 4-METHYLTHIAZOLE
Flammpunkt: 90 °F · 90 °F
storage temp.: 2 · Inert atmosphere,2-8°C
Aggregatzustand: Liquid
pka: 1 · pK1:3.16(+1) (25°C,μ=0.1)
Farbe: Clear colorless to slightly yellow
Wichte: 1.09 · 1.090
Geruch (Odor): 0.1 % · at 0.10 % in dipropylene glycol. nutty green vegetable tomato
Geruchsart: nutty
Biologische Quelle: synthetic
JECFA Number: 1043 · 1043
BRN: 105228 · 105228
InChI: 1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3
InChIKey: QMHIMXFNBOYPND-UHFFFAOYSA-N
SMILES: Cc1cscn1
LogP: 0.9 · 0.90
CAS Datenbank: 693 · 693-95-8(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Methylthiazole(693-95-8)
EPA chemische Informationen: 4 · Thiazole, 4-methyl- (693-95-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H226 (13.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1505 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Thiazole, 4-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Thiazole, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] Causes zonal hepatitis and other liver changes in 3-day intermittent intraperitoneal study of rats; [RTECS] An irritant; [Alfa Aesar MSDS] See Benzothiazole.

Hazard Classes and CategoriesFlam. Liq. 3 (13.8%)

Toxikologische Informationen

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

Natural Pollution SourcesREPORTED AS NATURALLY OCCURRING IN SOME FOODS. /FROM TABLE/

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 29341000
RTECS-Nr.: XJ5096000
risk_code: 10-22-37/38-41
hazard_code: Xn,Xi
safety_code: 16-26-39
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Giftige Stoffe Daten: 693-95-8(Hazardous Substances Data)
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

Uses · 3 Einträge

Used as a research chemical and as a chemical intermediate for 4-Cyanothiazole; Reportedly found naturally in certain foods; [HSDB] Used as a flavoring agent; [JECFA]

RESEARCH CHEMICAL

CHEM INT FOR 4-CYANOTHIAZOLE

U.S. Exports · 2 Einträge

(1979) No Data

(1981) No Data

U.S. Imports · 2 Einträge

(1979) No Data

(1981) No Data

U.S. Production · 2 Einträge

(1979) No Data

(1981) No Data

Methods of ManufacturingPROBABLY BY REACTION OF THIOFORMAMIDE WITH 1-CHLOROPROPANONE

Use Classification · 2 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Anwendungen · 3 Einträge

Beschreibung4-Methylthiazole has a nutty, green odor.

OccurrenceReported found in cooked asparagus, roasted barley, cooked beef, cocoa, cooked pork, roasted coffee, roasted peanuts, boiled egg, malt, wort and cooked shrimp.

Verwenden4-Methylthiazole was used in the synthesis of catalytic dendrophanes, as functional mimics of the thiamine-diphosphate-dependent enzyme pyruvate oxidase. It was used in small scale preparation of 3-butyl-4-methylthiazolium bromide.