2-Acetyl-5-methylthiophene (HCID 83655)

名称と識別子

優先名称: 2-Acetyl-5-methylthiophene
IUPAC: 1-(5-methylthiophen-2-yl)ethanone
現地名: 2-アセチル-5-メチルチオフェン
英語名: 1-(5-Methyl-2-thienyl)ethan-1-one
分子式: C7H8OS
分子量: 140.2

名称と別名

2-Acetyl-5-methylthiophene1-(5-methylthiophen-2-yl)ethanoneEthanone, 1-(5-methyl-2-thienyl)-1-(5-Methyl-2-thienyl)ethan-1-one1-(5-Methyl-2-thienyl)ethanone1-(5-METHYLTHIOPHEN-2-YL)ETHAN-1-ONEKetone, methyl 5-methyl-2-thienyl5-methyl-2-acetylthiopheneMethylthienylcetone2-methyl-5-acetylthiopheneMethyl 5-methyl-2-thienyl ketoneMethylthienylcetone [French]

名称をさらに表示

2-アセチル-5-メチルチオフェン2-メチル-5-アセチルチオフェン5-メチル-2-アセチルチオフェン1-(5-メチル-2-チエニル)エタノン-Methyl-5-acetylthiophene2-Acetyl-5-metylthiophene1-(5-methyl-2-thienyl)-ethanon2-Acetyl-5-methylthiophene,98%2-Acetyl-5-methylthiophene >

BRN 0110854EINECS 237-181-2UNII-2HS3I278W9Thiophene, 2-acetyl-5-methylAI3-159002HS3I278W9FEMA NO. 4643YOSDTJYMDAEEAZ-UHFFFAOYSA-

データベース識別子

CAS: 13679-74-8
PubChem CID: 83655
DTXSID: DTXSID10159932
ChEBI: CHEBI:173589
UNII: 2HS3I278W9
EC Number: 237-181-2
Nikkaji: J45.610A

物性

構造計算による物性

XLogP: 2
極性表面積: 45.3 Å²
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: 1
重原子数: 9
形式電荷: 0
複雑度: 122

物理化学的性質

融点: 24 · 24-28 °C(lit.)
沸点: 65 · 65-67 °C1 mm Hg(lit.)
比重(密度): 1.106 g/mL · 1.106 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.561(lit.)
FEMA: 4643 · 4643 | 2-ACETYL-5-METHYLTHIOPHENE
闪点: 230 °F · >230 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: 低融点結晶塊、粉末または結晶
比重: 1.119 · 1.119
色: 白色～淡黄色
臭い (Odor): 1 %。スイート · プロピレングリコール中1.00%。スイートスパイシーハニーサンザシアーモンドアカシアヒヤシンスキャラメルグラハムクラッカー
においのタイプ: 辛い
JECFA Number: 2107 · 2107
BRN: 110854 · 110854
InChI: 1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
InChIKey: YOSDTJYMDAEEAZ-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(C)s1
LogP: 2.04 · 2.04
CAS データベース: 13679 · 13679-74-8(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Acetyl-5-methylthiophene(13679-74-8)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

安全データ

wgk: 3
rtecs: OB4972000
ridadr: UN 3335
hs_code: 29349990
risk_code: 20/21/22
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 36/37-22
hazard_class: STENCH
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用2-Acetyl-5-methylthiophene may be used in the preparation of:2-ethyl-5-methylthiophene(5-methylthiophen-2-yl)glyoxal(2E)-1-(5-methylthiophen-2-yl)-3-(pyridin-3-yl)prop-2-en-1-oneethyl 3-(5-methylthiophen-2-yl)-3-oxopropanoate

一般的な説明2-Acetyl-5-methylthiophene is a volatile organic compound formed during the reaction between L-cysteine and dihydroxyacetone in glycerine or triglyceride solvent system. It can be prepared by reacting 2-methylthiophene with acetic anhydride. 2-Acetyl-5-methylthiophene undergoes palladium-catalyzed cross-coupling reaction with aryl bromides to form C-4 arylated product. It reacts with 1,2-bis(5-formyl-2-methylthiophen-3-yl)cyclopentene via Aldol condensation to form a chalcone with photochromic property. The standard molar enthalpies of combustion, formation and vaporization of 2-acetyl-5-methylthiophene are 4341.9 ± 1.8kJ/mol, 158.0 ± 2.1kJ/mol and 62.0 ± 2.6kJ/mol, respectively.