Methyl 2-furoate (HCID 11902)

名称と識別子

優先名称: Methyl 2-furoate
IUPAC: methyl furan-2-carboxylate
現地名: 2-フランカルボン酸メチル
英語名: Methyl 2-furoate
分子式: C6H6O3
分子量: 126.11

名称と別名

Methyl 2-furoate611-13-2Methyl furan-2-carboxylateMethyl pyromucateMETHYL FUROATE2-Furancarboxylic acid, methyl ester2-FUROIC ACID, METHYL ESTERFEMA No. 2703O9A8D29YDENSC-35551DTXSID7060598RefChem:157337

名称をさらに表示

2-フランカルボン酸メチル2-フロ酸メチルピロ粘液酸メチルα-フロ酸メチル2-フル酸メチルピロムチン酸メチルピロムコ酸メチルフラン-2-カルボン酸メチルフロ酸メチルメチル 2-フロエ-ト2-焦性粘液酸メチル2‐焦性粘液酸メチルFEMA 2703MEFAT2-METHYLFUROATEMethyle furoateMethyl-2-furoat

DTXCID9042962210-254-6Methyl 2-furancarboxylate2-(Methoxycarbonyl)furan2-Furancarboxylic Acid Methyl EsterPyromucic acid methyl esterMethyl 2-furylcarboxylate2-Furoic acid methyl ester

データベース識別子

CAS: 1334-76-5、611-13-2
PubChem CID: 11902
DTXSID: DTXSID7060598
ChEBI: CHEBI:167081
UNII: O9A8D29YDE
EC Number: 210-254-6、215-614-6
Nikkaji: J7.016E

物性

構造計算による物性

XLogP: 1
極性表面積: 39.4 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: 2
重原子数: 9
形式電荷: 0
複雑度: 111

実験および物理化学的性質

LogP1.00

Density1.176-1.181

Solubility · 2 件

insoluble to slightly soluble in water; soluble in oils

miscible (in ethanol)

Boiling Point · 2 件

181.00 to 182.00 °C. @ 760.00 mm Hg

181 °C

Refractive Index1.485-1.490

Physical Description · 2 件

Liquid

Colourless to pale yellow liquid, berry, fruity, winey, heavy odour

物理化学的性質

沸点: 181 °C · 181 °C (lit.)
比重(密度): 1.179 g/mL · 1.179 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.487(lit.)
FEMA: 2703 · 2703 | METHYL 2-FUROATE
闪点: 164 °F · 164 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: 液体
色: 澄んだ淡黄色～褐色
臭い (Odor): フルーティーでキノコのような香り
においのタイプ: 真菌性の
由来生物: synthetic
水溶解度: わずかに溶ける
Merck: 14 · 14,4307
JECFA Number: 746 · 746
BRN: 111110 · 111110
化粧品成分の機能: 香料
InChI: 1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
InChIKey: HDJLSECJEQSPKW-UHFFFAOYSA-N
SMILES: COC(=O)c1ccco1
LogP: 0.99 · 0.99
CAS データベース: 611 · 611-13-2(CAS DataBase Reference)
NISTの化学物質情報: 2 · Methyl 2-furoate(611-13-2)
EPAの化学物質情報: 2 · 2-Furancarboxylic acid, methyl ester (611-13-2)

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 · 5 件

Danger

H301 (98.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1609 reports by companies from 10 notifications to the ECHA C&L Inventory.；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: 2-Furancarboxylic acid, methyl ester

Regulation (EC) No 1831/2003 (amended)

Methyl 2-furancarboxylate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2-Furancarboxylic acid, methyl ester: Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 3 (98.4%)

法規制情報

Regulatory Information · 3 件

Chemical: 2-Furancarboxylic acid, methyl ester

Regulation (EC) No 1831/2003 (amended)

Methyl 2-furancarboxylate: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
rtecs: LV1950000
ridadr: UN 2810 6.1/PG 3
hs_code: 29321900
risk_code: 36/37/38-21/22-22
化審法: (5)-46
消防法: 危-4-3-III
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36-36/37/39
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 3 OralAcute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular

用途と製造

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Furancarboxylic acid, methyl ester: ACTIVE

応用分野 · 4 件

説明Methyl 2-furoate has a pleasant, fruity odor similar to mushroom, fungus or tobacco with a sweet, tart, fruity taste that is quite heavy. May be prepared from 2-furoic acid in methanol solution in the presence of HCL as catalyst (oxidation or Carmizzaro reaction).

天然物の起源Reported found in cranberry, guava, baked potato, raisin, papaya, blackberry, baked potato, tomato, cognac, coffee, filbert, peanut, cocoa, passion fruit, almonds, tamarind, soursop, dried bonito, kiwifruit, mountain papaya, wild rice, okra, grape brandy and roasted hazelnut.

使用Methyl 2-furoate (Methyl furan-2-carboxylate, Methyl pyromucate) was used to synthesize cis-fused 5-oxofuro[2,3-b]furans. It was also used in the preparation of sesquiterpene lactone.

一般的な説明Methyl 2-furoate has been identified as one of the volatile flavor compounds in tequila, okra, berrycactus and black currant juice.

調製方法

製造方法From 2-furoic acid in methanol solution in the presence of HCl as catalyst (oxidation or Carmizzaro reaction)

上流・下流製品情報

上流原料

2-フランカルボン酸 2-Furancarboxaldehyde dimethyl acetal 3-アミンオフラン-2-カルボン酸メチルメトキシカリウム 2-フロイルクロリド 2-Furancarboxylic acid, 2-(acetyloxy)-2,5-dihydro-5-nitro-, methyl ester, cis- (9CI)フルフリルアルコールフルフラール粘液酸 5-ブロモフラン-2-カルボン酸メチル

下流製品

5-ニトロフラン-2-カルボン酸メチル 2-フロイルアセトニトリル 5-tert-butyl-2-furoic acid 1-(2-フラニルカルボニル)ヒドラジン 2,5-ジヒドロ-2,5-ジメトキシ-2-フランカルボン酸メチル 2-Furancarboxylic acid, 5-(1-chloroethyl)-, methyl ester 5-(3-Fluorophenyl)furan-2-carboxylic acid methyl ester

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2-フランカルボン酸メチル

基本情報