CAS 10599-70-9 3-Acetyl-2,5-dimethylfuran (HCID 61527)

名称と識別子

優先名称: 3-Acetyl-2,5-dimethylfuran
IUPAC: 1-(2,5-dimethylfuran-3-yl)ethanone
現地名: 3-アセチル-2,5-ジメチルフラン
英語名: 3-Acetyl-2,5-dimethylfuran
分子式: C8H10O2
分子量: 138.16

名称と別名

3-Acetyl-2,5-dimethylfuran10599-70-91-(2,5-dimethylfuran-3-yl)ethanone3-Acetyl-2,5-dimethyl furanEthanone, 1-(2,5-dimethyl-3-furanyl)-1-(2,5-Dimethyl-3-furyl)ethan-1-one1-(2,5-dimethylfuran-3-yl)ethan-1-one2,5-Dimethyl-3-acetylfuran1-(2,5-Dimethyl-3-furanyl)ethanone2,5-Dimethyl-3-furyl methyl ketoneFEMA No. 3391DTXSID1030317

名称をさらに表示

3-アセチル-2,5-ジメチルフラン1-(2,5-ジメチル-3-フラニル)エタノン2,5-ジメチル-3-アセチルフラン1-(2,5-ジメチルフラン-3-イル)エタノン1-(2,5-ジメチルフラン-3-イル)エタン-1-オンFEMA 33913-axetyl2,5-dimethylfuran2,5-DIMETHYL-3-ACETYL FURAN3-Acetyl-2.5-dimcthyl furan3-Acetyl-2,5-dimethylfuran>3-Acetyl-2,5-dimethylfuran,98%3-Acetyl-2,5-dimethylfuran 98%1-(2,5-Dimethyl-3-furyl)ethanone

3-Acetyl-2-5-dimethylfuranKetone, 2,5-dimethyl-3-furyl methylEINECS 234-216-3UNII-798V2T7ZBV798V2T7ZBVFuran, 3-acetyl-2,5-dimethylNSC-5042541-(2,5-Dimethyl-3-furanyl)-Ethanone

データベース識別子

CAS: 10599-70-9
PubChem CID: 61527
DTXSID: DTXSID1030317
ChEMBL: CHEMBL1894194
ChEBI: CHEBI:167367
UNII: 798V2T7ZBV
EC Number: 234-216-3
Nikkaji: J207.975E

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: 10
形式電荷: 0
複雑度: 142

実験および物理化学的性質

Density1.034-1.048

Solubility · 3 件

slightly

Slightly soluble in water; Soluble in propylene glycol, most fixed oils

Soluble (in ethanol)

Boiling Point · 2 件

62.00 °C. @ 0.25 mm Hg

83 °C (11 mm Hg)

Refractive Index1.488-1.490

Physical Description · 3 件

Yellow liquid; [Alfa Aesar MSDS]

Liquid

Colorless to yellow liquid; Sweet nutty hazelnut aroma with earthy undertones

Kovats Retention Index · 2 件

1103；1095

1118

物理化学的性質

沸点: 62 °C/0.25 · 62 °C/0.25 mmHg (lit.)
比重(密度): 1.038 g/mL · 1.038 g/mL at 25 °C (lit.)
FEMA: 3391 · 3391 | 3-ACETYL-2,5-DIMETHYLFURAN
屈折率: 20 · n20/D 1.485(lit.)
闪点: 174 °F · 174 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
色: Colorless to Yellow
比重: 1.038 · 1.038
臭い (Odor): 1 %。甘くてかび臭いナッツのような素朴なココアコーンレザー · ジプロピレングリコール中1.00%。甘くてかび臭いナッツのような素朴なココアコーンレザー
においのタイプ: かび臭い
由来生物: synthetic
JECFA Number: 1506 · 1506
BRN: 112094 · 112094
InChI: 1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
InChIKey: KBSVBCHYXYXDAG-UHFFFAOYSA-N
SMILES: CC(=O)c1cc(C)oc1C
LogP: 1.74 · 1.74
CAS データベース: 10599 · 10599-70-9(CAS DataBase Reference)
EPAの化学物質情報: 3 · 3-Acetyl-2,5-dimethylfuran (10599-70-9)

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 · 3 件

This chemical does not meet GHS hazard criteria for 99.3% (987 of 994) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 987 of 994 companies (only 0.7% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 994 reports by companies from 4 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 987 of 994 reports by companies.；There are 3 notifications provided by 7 of 994 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-(2,5-dimethyl-3-furanyl)-

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

Ethanone, 1-(2,5-dimethyl-3-furanyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Ethanone, 1-(2,5-dimethyl-3-furanyl)-: Environment tier I assessment

Hazards Summary · 1 件

Concern for the use of furan related flavoring agents due to genotoxicity of several members, the possibility of reactive metabolite formation, and the carcinogenicity of furan; [JECFA] A skin, mucous membrane, and strong eye irritant; May cause skin sensitization; Toxic by ingestion; [Alfa Aesar MSDS] Search for (10599-70-9[EC/RN Number]) AND (allergic OR dermatitis OR sensitizer OR sensitization): no results; [PubMed] See 2,5-Dimethylfuran.

Hazard Classes and CategoriesNot Classified

法規制情報

Regulatory Information · 3 件

Chemical: Ethanone, 1-(2,5-dimethyl-3-furanyl)-

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

Ethanone, 1-(2,5-dimethyl-3-furanyl)-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
hs_code: 2932190090
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
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

UsesUsed as a flavoring agent; [FDA]

IFRA Fragrance Standards · 6 件

3-Acetyl-2,5-dimethylfuran

3-Acetyl-2,5-dimethylfuran; 1-(2,5-Dimethyl-3-furyl)ethanone; 2,5-Dimethyl-3-acetylfuran; Ethanone, 1-(2,5-dimethyl-3-furanyl)-

IFRA_STD_266.pdf

51

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Prohibition: This material should not be used as a fragrance ingredient

Use Classification · 3 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

応用分野 · 4 件

用途有機合成原料。

天然物の起源Reported found in coffee.

使用3-Acetyl-2,5-dimethylfuran was used in synthesis of:furylfulgide, 2-[1-(2, 5-dimethyl-3-furyl) ethylidene]-3-isopropylidene succinic anhydridechalcones1-(2′,5′-dimethyl-3′-furyl)-3-(aryl)-2-propen-1-one

一般的な説明3-Acetyl-2,5-dimethylfuran is a flavouring agent and its specifications were revised.