3-Acetyl-2,5-dimethylfuran (HCID 61527)

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 30,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 142

Experimentelle und physikochemische Eigenschaften

Density1.034-1.048

Solubility · 3 Einträge

slightly

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

Soluble (in ethanol)

Boiling Point · 2 Einträge

62.00 °C. @ 0.25 mm Hg

83 °C (11 mm Hg)

Refractive Index1.488-1.490

Physical Description · 3 Einträge

Yellow liquid; [Alfa Aesar MSDS]

Liquid

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

Kovats Retention Index · 2 Einträge

1103；1095

1118

Physikochemische Eigenschaften

Siedepunkt: 62 °C/0.25 · 62 °C/0.25 mmHg (lit.)
Dichte: 1.038 g/mL · 1.038 g/mL at 25 °C (lit.)
FEMA: 3391 · 3391 | 3-ACETYL-2,5-DIMETHYLFURAN
Brechungsindex: 20 · n20/D 1.485(lit.)
Flammpunkt: 174 °F · 174 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: clear liquid
Farbe: Colorless to Yellow
Wichte: 1.038 · 1.038
Geruch (Odor): 1 % · at 1.00 % in dipropylene glycol. sweet musty nutty earthy cocoa corn leather
Geruchsart: musty
Biologische Quelle: 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 Datenbank: 10599 · 10599-70-9(CAS DataBase Reference)
EPA chemische Informationen: 3 · 3-Acetyl-2,5-dimethylfuran (10599-70-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

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.

Gefahrenhinweise

Regulatory Information · 3 Einträge

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 Eintrag

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

Regulatorische Informationen

Regulatory Information · 3 Einträge

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

Sicherheitsdaten

wgk: 3
hs_code: 2932190090
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm；Extracellular

Verwendung und Herstellung

UsesUsed as a flavoring agent; [FDA]

IFRA Fragrance Standards · 6 Einträge

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 Einträge

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