기본 정보
- 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 물성
- XLogP
- 1
- 극성 표면적
- 41.1 Ų
- 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
0.97
0.97
OdorGREEN, NUTTY ODOR
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.112 @ 25 MM HG
1.088-1.092
Flavoring AgentsEU Flavoring substances
Solubility
SOL IN WATER, ALCOHOL, ETHER
Slightly soluble in water; Soluble in fats, most organic solvents
Miscible at room temperature (in ethanol)
Boiling Point
132 °C @ 743 MM HG
133.00 to 134.00 °C. @ 760.00 mm Hg
133-134 °C
Vapor Pressure8.6 [mmHg]
Refractive Index1.519-1.528
Physical Description
Colorless liquid; [Alfa Aesar MSDS]
Clear, colourless liquid; nutty, green odour
물리화학적 성질
- 녹는점
- 134 °C · 134 °C
- 끓는 점
- 133 · 133-134 °C (lit.)
- 밀도
- 1.09 g/mL · 1.09 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.524(lit.)
- FEMA
- 3716 · 3716 | 4-METHYLTHIAZOLE
- 인화점
- 90 °F · 90 °F
- 저장 조건
- 2 · Inert atmosphere,2-8°C
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 1 · pK1:3.16(+1) (25°C,μ=0.1)
- 색상
- 무색투명~미황색
- Specific Gravity
- 1.09 · 1.090
- 냄새
- 0.1 % · 디프로필렌 글리콜 중 0.10%. 열매가 많은 녹색 야채 토마토
- 냄새 유형
- 견과류
- 생물학적 소스
- 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
- NIST
- 4 · 4-Methylthiazole(693-95-8)
- EPA
- 4 · Thiazole, 4-methyl- (693-95-8)
화학적 성질
4-Methylthiazole has a nutty, green odo
안전 및 규제
GHS 분류
GHS Classification
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
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
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XJ5096000
- ridadr
- UN 1993 3/PG 3
- HS 번호
- 29341000
- risk_code
- 10-22-37/38-41
- hazard_code
- Xn,Xi
- safety_code
- 16-26-39
- 포장분류
- III
- 위험 등급
- 3
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 3 - Flammable liquids
- 유해 물질 데이터
- 693-95-8(Hazardous Substances Data)
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Uses
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
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
(1979) No Data
(1981) No Data
Methods of ManufacturingPROBABLY BY REACTION OF THIOFORMAMIDE WITH 1-CHLOROPROPANONE
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationThiazole, 4-methyl-: ACTIVE
응용 분야
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.
일반 설명4-Methylthiazole forms complexes with cobalt(II), zinc(II), nickel(II) and copper(II) halides.
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: A 1,3-thiazole substituted by a methyl group at position 4.
관련 반응
119건
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