메틸티아졸(4-)

4-Methylthiazole

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기본 정보

CAS: 693-95-8
표준 SMILES: Cc1cscn1
InChIKey: QMHIMXFNBOYPND-UHFFFAOYSA-N
분자식: C4H5NS
평균 분자량: 99.16 g/mol
단동위원소 질량: 99.01427016

개요

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

이름 및 식별자

우선 이름: 4-Methylthiazole
IUPAC: 4-methyl-1,3-thiazole
현지명: 메틸티아졸(4-)
영어명: 4-Methylthiazole
분자식: C4H5NS
분자량: 99.15

이름 및 동의어

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

이름 더 보기

메틸티아졸(4-)4-메틸싸이아졸MethylthiazoleFEMA 37164-Methyl ThiozoleBRN01052284-methyl-thiazol4-MethylthizaoleFEMA NUMBER 3716METHYLTHIAZOLE, 4-

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

데이터베이스 식별자

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

물성

구조 계산 물성보충 중

XLogP: 1
극성 표면적: 41.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 6
형식 전하: 0
복잡도: 46.8

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Thiazoles

SpringerMaterials PropertiesCoriolis coupling

LogP · 2건

0.97

OdorGREEN, NUTTY ODOR

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

Density · 2건

1.112 @ 25 MM HG

1.088-1.092

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 3건

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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%)

독성 정보

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/

안전 데이터

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

Uses · 3건

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 · 2건

(1979) No Data

(1981) No Data

U.S. Imports · 2건

(1979) No Data

(1981) No Data

U.S. Production · 2건

(1979) No Data

(1981) No Data

Methods of ManufacturingPROBABLY BY REACTION OF THIOFORMAMIDE WITH 1-CHLOROPROPANONE

Use Classification · 2건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

응용 분야 · 4건

개요4-Methylthiazole has a nutty, green odor.

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

용도4-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.

화합물 노트

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기본 정보

CAS: 693-95-8
표준 SMILES: Cc1cscn1
InChIKey: QMHIMXFNBOYPND-UHFFFAOYSA-N
분자식: C4H5NS
평균 분자량: 99.16 g/mol
단동위원소 질량: 99.01427016

개요

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