4,5-ジメチルフルフラール

4,5-Dimethyl-2-furaldehyde

HCID 643406CAS 52480-43-0

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cc(C=O)oc1C
InChIKey: JPTPEPVCVXGNJM-UHFFFAOYSA-N
分子式: C7H8O2
平均分子量: 124.14 g/mol
単同位体質量: 124.0524295

名称と識別子

優先名称: 4,5-Dimethyl-2-furaldehyde
IUPAC: 4,5-dimethylfuran-2-carbaldehyde
現地名: 4,5-ジメチルフルフラール
英語名: 4,5-Dimethyl-2-furaldehyde
分子式: C7H8O2
分子量: 124.14

名称と別名

52480-43-04,5-dimethyl-2-furaldehydeDTXSID70349175RefChem:1069402DTXCID303002474,5-dimethylfuran-2-carbaldehyde4,5-DimethylfurfuralMFCD000850304,5-dimethyl-2-furancarboxaldehyde4.5-Dimethyl-2-furaldehydeSCHEMBL7527764,5-dimethyl-2-furancarbaldehyde

名称をさらに表示

4,5-ジメチルフルフラール4,5-ジメチル-2-フランカルボキサルデヒド4,5-ジメチル-2-フルアルデヒド4,5-ジメチル-2-フルアルデヒド, 97%Furfural Impurity 194,5-Dimethylfurfural>4,5-DIMETHYL-2-FURALDEHYD4,5-Dimethyl-2-furaldehyde,97%4,5-DIMETHYL-2-FURANCARBOXALDEHYD

4,5-dimethyl-furan-2-carbaldehydeGEO-01189D26392-furancarboxaldehyde, 4,5-dimethyl-SCHEMBL32628944,5-Dimethyl-2-furaldehyde, 97%AKOS005167014SB60985

データベース識別子

CAS: 52480-43-0
PubChem CID: 643406
DTXSID: DTXSID70349175
EC Number: 672-145-3
Nikkaji: J498.241J

物性

構造計算による物性

XLogP: 1.5
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: 111

物理化学的性質

沸点: 98 · 98-100 °C/12 mmHg (lit.)
比重(密度): 1.016 g/mL · 1.016 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.529(lit.)
闪点: 151 °F · 151 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: clear liquid
色: Colorless to Yellow
BRN: 107585 · 107585
InChI: 1S/C7H8O2/c1-5-3-7(4-8)9-6(5)2/h3-4H,1-2H3
InChIKey: JPTPEPVCVXGNJM-UHFFFAOYSA-N
SMILES: Cc1cc(C=O)oc1C
CAS データベース: 52480 · 52480-43-0(CAS DataBase Reference)

化学的性質

化学的特性clear colorless to yellowish liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29321900
risk_code: 36/38
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 24/25-37-26-23
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

一般的な説明2,6-Dimethyl-4-pyrrone has been reported to undergo photochemical rearrangement to afford 4,5-dimethyl-2-furaldehyde. Mechanism of this photorearrangement has been described.