5-アセチル-2,4-ジメチルチアゾール
2,4-Dimethyl-5-acetylthiazole
基本情報
- CAS
38205-60-6- 標準SMILES
CC(=O)c1sc(C)nc1C- InChIKey
BLQOKWQUTLNKON-UHFFFAOYSA-N- 分子式
- C7H9NOS
- 平均分子量
- 155.22 g/mol
- 単同位体質量
- 155.04048491
概要
5-Acetyl-2,4-dimethylthiazole is a member of thiazoles.
名称と識別子
- 優先名称
- 2,4-Dimethyl-5-acetylthiazole
- IUPAC
- 1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
- 現地名
- 5-アセチル-2,4-ジメチルチアゾール
- 英語名
- 5-Acetyl-2,4-dimethylthiazole
- 分子式
- C7H9NOS
- 分子量
- 155.22
名称と別名
5-Acetyl-2,4-dimethylthiazole38205-60-62,4-dimethyl-5-acetylthiazole1-(2,4-Dimethylthiazol-5-yl)ethanoneEthanone, 1-(2,4-dimethyl-5-thiazolyl)-nutty thiazoleFEMA No. 32671-(2,4-Dimethylthiazol-5-yl)ethan-1-onePD36FU2WGY2,4-Dimethyl-5-thiazoyl methyl ketone1-(2,4-Dimethyl-5-thiazolyl)ethanoneKetone, 2,4-dimethyl-5-thiazolyl methyl
名称をさらに表示
5-アセチル-2,4-ジメチルチアゾール1-(2,4-ジメチルチアゾール-5-イル)エタノン1-(2,4-ジメチル-5-チアゾリル)エタノン2,4-ジメチル-5-アセチルチアゾール5‐アセチル‐2,4‐ジメチルチアゾール5-アセチル-2,4-ジメチルチアゾール, 97%1-(2,4-ジメチル-1,3-チアゾール-5-イル)エタン-1-オンFEMA 3267FEMA NUMBER 3267TIMTEC-BB SBB0066245-Acetyl-2,4-dimethyltriazole2,4-Dimethyl-5-acetylthiozole2,4-DIMETHYL-5-ACETHYLTHIAZOLE
1-(dimethyl-1,3-thiazol-5-yl)ethan-1-oneEINECS 253-826-02,4-dimethyl-5-acetyl-thiazoleDIMETHYL-5-ACETYLTHIAZOLE, 2,4-2,4-DIMETHYL-5-ACETYL-THIAZOLE [FHFI]RefChem:4437501-(2,4-Dimethyl-1,3-thiazol-5-yl)ethanoneMFCD00005331
データベース識別子
- CAS
38205-60-6- PubChem CID
- 520888
- DTXSID
DTXSID8047680- ChEMBL
CHEMBL3185257- ChEBI
CHEBI:169013- UNII
- PD36FU2WGY
- EC Number
- 253-826-0
- Nikkaji
- J37.312E
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 58.2 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 149
実験および物理化学的性質
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.147-1.152
Flavoring AgentsEU Flavoring substances
Solubility
slightly
Insoluble in water; Soluble in fats, oils, most organic solvents
Miscible at room temperature (in ethanol)
Boiling Point
228.00 to 230.00 °C. @ 760.00 mm Hg
228-230 °C
Refractive Index1.536-1.547
Physical DescriptionClear, colourless to pale yellow liquid; slightly sulferous, meaty, nutty odour
Collision Cross Section129.2 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID8047680]
物理化学的性質
- 沸点
- 228 · 228-230 °C (lit.)
- 比重(密度)
- 1.15 g/mL · 1.15 g/mL at 25 °C (lit.)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (97.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1593 reports by companies from 7 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Ethanone, 1-(2,4-dimethyl-5-thiazolyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Ethanone, 1-(2,4-dimethyl-5-thiazolyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (97.1%)
安全データ
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 36/37/38-43-22
- 化審法
- (5)-209
- 消防法
- 危-4-3-III
- hazard_code
- Xi,Xn
- safety_code
- 26-37/39-36/37/39
- Hazard Classifications
- Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
応用分野
用途有機合成原料。
一般的な説明Conversion of 5-acetyl-2,4-dimethylthiazoleoxime by SeO2 via deoximation to 5-acetyl-2,4-dimethylthiazole has been reported.
上流・下流製品情報
上流原料
関連反応
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化合物ノート
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