2-Acetylthiazole (HCID 520108)

名称と識別子

優先名称: 2-Acetylthiazole
IUPAC: 1-(1,3-thiazol-2-yl)ethanone
現地名: 2-アセチルチアゾール
英語名: 2-Acetylthiazole
分子式: C5H5NOS
分子量: 127.16

名称と別名

2-Acetylthiazole24295-03-21-(1,3-Thiazol-2-yl)ethan-1-one1-(1,3-Thiazol-2-yl)ethanoneEthanone, 1-(2-thiazolyl)-1-(Thiazol-2-yl)ethan-1-oneMethyl 2-thiazolyl ketoneKetone, methyl 2-thiazolyl2-Thiazolyl methyl ketoneFEMA No. 3328DTXSID003016216IGS5268I

名称をさらに表示

2-アセチルチアゾール1-(チアゾール-2-イル)エタノンメチル(2-チアゾリル)ケトン1-(2-チアゾリル)エタノン2-アセチルチアゾ-ル2‐アセチルチアゾール2-アセチル-1,3-チアゾールFEMA 3328AcetylthiazoleFEMA NUMBER 33282-acetylthiazoneTHIAZOLE-2-ACETYL2-Acetylo thiazole

DTXCID8010162RefChem:85013246-134-51-thiazol-2-yl-ethanone2-ACETYL THIAZOLEMFCD00005324Thiazole, 2-acetyl2-acetylthiazol

データベース識別子

CAS: 24295-03-2
PubChem CID: 520108
DTXSID: DTXSID0030162
ChEMBL: CHEMBL1589555
ChEBI: CHEBI:173474
UNII: 16IGS5268I
EC Number: 246-134-5
Nikkaji: J45.590C

物性

構造計算による物性

XLogP: 1
極性表面積: 58.2 Å²
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: 8
形式電荷: 0
複雑度: 105

実験および物理化学的性質

Density1.225-1.229

Solubility · 2 件

Insoluble in water; Soluble in fats, oils, most organic solvents

Miscible at room temperature (in ethanol)

Boiling Point · 2 件

89.00 to 91.00 °C. @ 12.00 mm Hg

89-91 °C (12 mm Hg)

Melting Point64.5 - 65.5 °C

Refractive Index1.543-1.550

Physical Description · 2 件

Solid

Clear, colourless to pale yellow, oily liquid; cocoa, hazelnut, popcorn, bread-like odour

物理化学的性質

融点: 65.5 °C · 65.5°C
沸点: 89 · 89-91 °C/12 mmHg (lit.)
比重(密度): 1.227 g/mL · 1.227 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.548(lit.)
FEMA: 3328 · 3328 | 2-ACETYLTHIAZOLE
闪点: 173 °F · 173 °F
貯蔵温度: Inert atmosphere,Room Temperature
外見: 粉末または結晶
酸解離定数(Pka): 0.05 · 0.05±0.10(Predicted)
比重: 1.23 · 1.23
色: 白色～やや黄色
臭い (Odor): 0.1 %。ナッツの入ったポップコーン · ジプロピレングリコール中0.10%。ナッツの入ったポップコーンローストピーナッツヘーゼルナッツ
においのタイプ: ポップコーン
由来生物: synthetic
JECFA Number: 1041 · 1041
BRN: 109803 · 109803
主な用途: フレーバーそして香料
化粧品成分の機能: 香料
InChI: 1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
InChIKey: MOMFXATYAINJML-UHFFFAOYSA-N
SMILES: CC(=O)c1nccs1
LogP: 0.37 · 0.37
CAS データベース: 24295 · 24295-03-2(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Acetylthiazole(24295-03-2)
EPAの化学物質情報: 1 · Ethanone, 1-(2-thiazolyl)- (24295-03-2)

化学的性質 · 1 件

化学的特性2-Acetylthiazole is a colorless to pale yellow liquid with green onion, herbal, grassy, hazelnuts, roasted meat, caramel, corn, and butter odor. Natural products are found in beef broth. Slightly soluble with water, soluble in most organic solvents. It is used in foods as antioxidant, as appearance control agent, and as flavoring ingredient.

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 9.7% (153 of 1570) of reports.

Warning

H302 (90.1%): 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 1570 reports by companies from 13 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 153 of 1570 reports by companies.；There are 12 notifications provided by 1417 of 1570 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 3 件

Chemical: Ethanone, 1-(2-thiazolyl)-

Regulation (EC) No 1831/2003 (amended)

Ethanone, 1-(2-thiazolyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Ethanone, 1-(2-thiazolyl)-: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (90.1%)

法規制情報

Regulatory Information · 3 件

Chemical: Ethanone, 1-(2-thiazolyl)-

Regulation (EC) No 1831/2003 (amended)

Ethanone, 1-(2-thiazolyl)-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

F: 13
wgk: 3
tsca: TSCA listed
ridadr: 3334
hs_code: 29341000
risk_code: 22-36-43-36/37/38
消防法: 危-4-3-III
hazard_code: Xn,Xi
hazard_note: Irritant/Stench
safety_code: 26-36/37-24/25-36
hazard_class: STENCH
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular

用途と製造

Use Classification · 6 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationEthanone, 1-(2-thiazolyl)-: ACTIVE

応用分野 · 4 件

用途有機合成原料。

天然物の起源2-Acetylthiazole is naturally found in raw asparagus, cooked asparagus, kohlrabi, cooked or boiled potatoes, turkey (roasted), raw chicken, boiled and cooked beef, grilled and roasted beef, pork liver, beer, Finnish whiskey, heated beans, other varieties of mushroom, rice bran, maize, and other natural sources.

使用2-Acetylthiazole can be used as a flavoring agent in food industries. It may be used as a food additive in the preparation of ′fragrant′ rice. It also was used in the preparation of triazolothiazoles, chiral alcohols and in aldol condensation reactions.

一般的な説明2-Acetylthiazole is a volatile flavoring substance generally formed by the Maillard reaction between an amino acid and carbonyl compounds. It is reported to occur in canned sweet corn products, cooked pine mushroom, cooked asparagus and roasted beef.

調製方法 · 2 件

製造方法2-Acetylthiazole is formed by oxidation of the corresponding carbinol using dichromate.

純化方法Check NMR spectrum; if it is not too bad, distil it through an efficient column in a vacuum. The oxime sublimes at 140-145o, m 159o, and when crystallised from H2O has m 163-165.5o. [Erlenmeyer et al. Helv Chim Acta 31 1142 1948, Waisvisz et al. J Am Chem Soc 79 4524 1957, Menasseé et al. Helv Chim Acta 40 554 1957, Beilstein 27 IV 2617.]