1-(2,5-Dimethyl-3-furyl)ethan-1-on
3-Acetyl-2,5-dimethylfuran
Grundinformationen
- CAS
10599-70-9- Standard-SMILES
CC(=O)c1cc(C)oc1C- InChIKey
KBSVBCHYXYXDAG-UHFFFAOYSA-N- Summenformel
- C8H10O2
- Durchschnittliche Molmasse
- 138,16 g/mol
- Monoisotopische Masse
- 138,06807956
Überblick
3-acetyl-2,5-dimethylfuran is a member of the class of furans that is furan substituted by methyl, acetyl and methyl groups at positions 2, 3 and 5, respectively. It has a role as a mutagen, a flavouring agent and a plant metabolite. It is a member of furans, a methyl ketone and an aromatic ketone.
Namen und Bezeichner
- Bevorzugter Name
- 3-Acetyl-2,5-dimethylfuran
- IUPAC
- 1-(2,5-dimethylfuran-3-yl)ethanone
- Lokaler Name
- 1-(2,5-Dimethyl-3-furyl)ethan-1-on
- Englischer Name
- 3-Acetyl-2,5-dimethylfuran
- Summenformel
- C8H10O2
- Molmasse
- 138.16
Namen und Synonyme
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
Weitere Namen anzeigen
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
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 30,2 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 142
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Other Organic Compounds
FragrancesFragrance substance (3-Acetyl-2,5-dimethylfuran) -> IFRA amendment 51
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.034-1.048
Flavoring AgentsEU Flavoring substances
Solubility
slightly
Slightly soluble in water; Soluble in propylene glycol, most fixed oils
Soluble (in ethanol)
Boiling Point
62.00 °C. @ 0.25 mm Hg
83 °C (11 mm Hg)
Refractive Index1.488-1.490
Physical Description
Yellow liquid; [Alfa Aesar MSDS]
Liquid
Colorless to yellow liquid; Sweet nutty hazelnut aroma with earthy undertones
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 99.3% (987 of 994) of all reports.
Not Classified
Aggregated GHS information provided per 994 reports by companies from 4 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
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
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
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2932190090
- hazard_code
- Xi
- hazard_note
- Irritant
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA]
IFRA Fragrance Standards
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Anwendungen
OccurrenceReported found in coffee.
Verwenden3-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
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