基本情報
- 標準SMILES
Cc1cscn1- InChIKey
QMHIMXFNBOYPND-UHFFFAOYSA-N- 分子式
- C4H5NS
- 平均分子量
- 99.16 g/mol
- 単同位体質量
- 99.01427016
概要
4-methylthiazole is a 1,3-thiazole substituted by a methyl group at position 4. It has a role as a Maillard reaction product.
名称と識別子
- 優先名称
- 4-Methylthiazole
- IUPAC
- 4-methyl-1,3-thiazole
- 現地名
- 4-メチルチアゾール
- 英語名
- 4-Methylthiazole
- 分子式
- C4H5NS
- 分子量
- 99.15
名称と別名
4-METHYLTHIAZOLE693-95-84-Methyl-1,3-thiazoleThiazole, 4-methyl-FEMA No. 3716DTXSID5027300CHEBI:35626NSC-42976X8S174990RDTXCID307300RefChem:99952211-764-1
名称をさらに表示
4-メチルチアゾール4-メチルチアゾル4メチルチアゾ-ルメチルチアゾール, 4-4-メチル-1,3-チアゾールMethylthiazoleFEMA 37164-Methyl ThiozoleBRN01052284-methyl-thiazol4-MethylthizaoleFEMA NUMBER 3716METHYLTHIAZOLE, 4-
4-methyl thiazole4-Methyl-ThiazoleMFCD00005340CHEMBL1566946HSDB 5747EINECS 211-764-1NSC 42976BRN 0105228
データベース識別子
- CAS
693-95-8- PubChem CID
- 12748
- DTXSID
DTXSID5027300- ChEMBL
CHEMBL1566946- ChEBI
CHEBI:35626- UNII
- X8S174990R
- EC Number
- 211-764-1
- Nikkaji
- J539H
物性
構造計算による物性
- XLogP
- 1
- 極性表面積
- 41.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 46.8
実験および物理化学的性質
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
物理化学的性質
- 融点
- 134 °C · 134 °C
- 沸点
- 133 · 133-134 °C (lit.)
- 比重(密度)
- 1.09 g/mL · 1.09 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.524(lit.)
- FEMA
- 3716 · 3716 | 4-METHYLTHIAZOLE
- 闪点
- 90 °F · 90 °F
- 貯蔵温度
- 2 · Inert atmosphere,2-8°C
- 外見
- 液体
- 酸解離定数(Pka)
- 1 · pK1:3.16(+1) (25°C,μ=0.1)
- 色
- 無色透明～微黄色透明
- 比重
- 1.09 · 1.090
- 臭い (Odor)
- 0.1 %。ナッツのような緑の野菜のトマト · ジプロピレングリコール中0.10%。ナッツのような緑の野菜のトマト
- においのタイプ
- ナッティ
- 由来生物
- 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 データベース
- 693 · 693-95-8(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · 4-Methylthiazole(693-95-8)
- EPAの化学物質情報
- 4 · Thiazole, 4-methyl- (693-95-8)
化学的性質
化学的特性4-Methylthiazole has a nutty, green odo
安全と法規制
GHS分類
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.
危険有害性情報
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%)
毒性情報
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/
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XJ5096000
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29341000
- risk_code
- 10-22-37/38-41
- 消防法
- 危-4-2-III
- hazard_code
- Xn,Xi
- safety_code
- 16-26-39
- hazard_class
- 3
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- ストレージクラス
- 3 - Flammable liquids
- 有毒物質データの
- 693-95-8(Hazardous Substances Data)
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
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
応用分野
用途有機合成原料。
説明4-Methylthiazole has a nutty, green odor.
天然物の起源Reported found in cooked asparagus, roasted barley, cooked beef, cocoa, cooked pork, roasted coffee, roasted peanuts, boiled egg, malt, wort and cooked shrimp.
使用4-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.
一般的な説明4-Methylthiazole forms complexes with cobalt(II), zinc(II), nickel(II) and copper(II) halides.
上流・下流製品情報
上流原料
下流製品
補足説明
定義ChEBI: A 1,3-thiazole substituted by a methyl group at position 4.
関連反応
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