CAS 1193-79-9 2-Acetyl-5-Methylfuran (HCID 14514)

概要

2-acetyl-5-methylfuran is a furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively. It is a member of furans, a methyl ketone and an aromatic ketone.

名称と識別子

優先名称: 2-Acetyl-5-Methylfuran
IUPAC: 1-(5-methylfuran-2-yl)ethanone
現地名: 2-アセチル-5-メチルフラン
英語名: 5-Methyl-2-acetylfuran
分子式: C7H8O2
分子量: 124.14

名称と別名

2-ACETYL-5-METHYLFURAN1193-79-91-(5-methylfuran-2-yl)ethanone1-(5-Methyl-2-furyl)ethanoneEthanone, 1-(5-methyl-2-furanyl)-5-Methyl-2-furylmethylketone1-(5-Methyl-2-furanyl)ethanone1-(5-Methyl-2-furyl)ethan-1-oneFuran, 2-acetyl-5-methyl-Methyl 5-methyl-2-furyl ketoneFEMA No. 36091-(5-methylfuran-2-yl)ethan-1-one

名称をさらに表示

2-アセチル-5-メチルフラン5-メチル-2-アセチルフラン1-(5-メチル-2-フラニル)エタノン1-(5-メチル-2-フリル)エタノン5-アセチル-2-メチルフラン2-メチル-5-アセチルフラン1-(5-メチルフラン-2-イル)エタノン1-(5-メチルフラン-2-イル)エタン-1-オンFEMA 36092-Acetyl, 5-mefuran5-Methyl-2-acetalfuran2-acetyl-5-methyl-fura2-METHYL-5-ACETYLFURAN5-Acetyl-2-methylfuran5-Methyl-Z-acetylfuran5-Methy-2-Acetyl lfuran2-ACETYL-5-METHYLFURANE

NSC-80404CHEBI:562752IY49408H2ODTXSID70152409RefChem:84981DTXCID2074900214-779-15-Methyl-2-acetylfuran

データベース識別子

CAS: 1193-79-9
PubChem CID: 14514
DTXSID: DTXSID70152409
ChEMBL: CHEMBL455506
ChEBI: CHEBI:562752
UNII: IY49408H2O
EC Number: 214-779-1
Nikkaji: J40.148J

物性

構造計算による物性

XLogP: 1.4
極性表面積: 30.2 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: 120

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

FragrancesFragrance Ingredient (2-Acetyl-5-methylfuran) -> IFRA transparency List

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.065-1.074

Flavoring AgentsEU Flavoring substances

Solubility · 3 件

slightly

Slightly soluble in water; Soluble in corn oil

Soluble (in ethanol)

物理化学的性質

融点: 2 °C · 2 °C
沸点: 100 · 100-101 °C/25 mmHg (lit.)
比重(密度): 1.066 g/mL · 1.066 g/mL at 25 °C (lit.)
蒸気密度: 1 · >1 (vs air)
屈折率: 20 · n20/D 1.512(lit.)
FEMA: 3609 · 3609 | 2-ACETYL-5-METHYLFURAN
闪点: 176 °F · 176 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: Chloroform (Soluble), Methanol (Slightly)
外見: clear liquid
比重: 1.066 · 1.066
色: Light yellow to Brown
臭い (Odor): 0.1 %。強いかび臭いナッツのような干し草、ココナッツ、クマリン、乳白色 · ジプロピレングリコール中0.10%。強いかび臭いナッツのような干し草、ココナッツ、クマリン、乳白色
においのタイプ: ナッティ
由来生物: synthetic
水溶解度: 水にわずかに溶ける。アルコールに可溶。
JECFA Number: 1504 · 1504
BRN: 110853 · 110853
主な用途: 洗浄剤化粧品食品および飲料パーソナルケア
InChI: 1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
InChIKey: KEFJLCGVTHRGAH-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(C)o1
LogP: 0.98 · 0.98
CAS データベース: 1193 · 1193-79-9(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Acetyl-5-methylfuran(1193-79-9)

化学的性質

化学的特性Colorless to light yellow liqui

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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 1594 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: Ethanone, 1-(5-methyl-2-furanyl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Ethanone, 1-(5-methyl-2-furanyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
rtecs: LT8528000
ridadr: 2810
毒性: mouse,LD50,oral,438mg/kg (438mg/kg),Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.
hs_code: 29321900
risk_code: 22
化審法: (5)-3347
消防法: 危-4-3-III
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 36
hazard_class: 6.1(b)
packing_group: III
Hazard Classifications: Acute Tox. 4 Oral
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 · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

応用分野 · 4 件

用途有機合成原料。

天然物の起源Reported found in coffee, roasted filberts, tomato juice, raisin, roasted onion, French fried potato, crispbread, smoked fatty fish, boiled/cooked beef, fried cured pork, beer, cognac, rum, malt whiskey, cocoa, black tea, wild rice (Zizania aquatuca), and squid.

使用Glucose was transformed to various furan compounds and carboxylic acids derivatives by heat treatment of autoclave such as levulinic acid, 2-acetylfuran and 2-acetyl-5-methylfuran. using 2-acetyl-5-methylfuran or 1,5-dimethyl-2-pyrrolecarbonitrile as reactants, that the formation of the 4-arylation products. Reaction of 2-acetyl-5-methylfuran 6a with 2-aminoethanol pioduced in 79% yield the aminal.

一般的な説明s-cis-trans isomerism of 2-acetyl-5-methylfuran was investigated by IR and NMR spectroscopy.

上流・下流製品情報

上流原料

2-メチルフラン無水酢酸

下流製品

5-(5-Methylfuran-2-yl)-1H-pyrazole-3-carboxylic acid 2,6-ジメチルピリジン-3-オール 3-(5-Methylfuran-2-yl)-1H-pyrazole-5-carbohydrazide ,97%3-(5-Methylfuran-2-yl)-1H-pyrazole-5-carboxamide ,97%Ethyl 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylate ,97%(1R)-1-(5-Methylfuran-2-yl)ethan-1-amine 1,6-ジメチル-3,4-ジヒドロピロロ[1,2-A]ピラジン 1-(5-メチルフラン-2-イル)エチルアミン

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補足説明

定義ChEBI: A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.

化合物ノート

読み込み中…

2-アセチル-5-メチルフラン

基本情報

概要