Grundinformationen
- Standard-SMILES
CC(=O)c1ccco1- InChIKey
IEMMBWWQXVXBEU-UHFFFAOYSA-N- Summenformel
- C6H6O2
- Durchschnittliche Molmasse
- 110,11 g/mol
- Monoisotopische Masse
- 110,03677943
Namen und Bezeichner
- Bevorzugter Name
- 2-Acetylfuran
- IUPAC
- 1-(furan-2-yl)ethanone
- Lokaler Name
- 2-Furylmethylketon
- Englischer Name
- 2-Acetylfuran
- Summenformel
- C6H6O2
- Molmasse
- 110.11
Namen und Synonyme
2-Acetylfuran1192-62-71-(furan-2-yl)ethanoneAcetylfuran2-Furyl methyl ketoneEthanone, 1-(2-furanyl)-1-(2-Furyl)ethanoneMethyl 2-furyl ketoneKetone, 2-furyl methyl2-Furylethanone1-(Furan-2-yl)ethan-1-one1-(2-FURANYL)ETHANONE
Weitere Namen anzeigen
2-furylACFFEMA 31632-Acetyfuran2-furylmethyl2-acetylfurane
FEMA No. 3163Q5ZRP80K02CHEBI:59983NSC-4665NSC-49133DTXSID0051601RefChem:85001DTXCID1030153
Datenbank-Bezeichner
- CAS
1192-62-7- PubChem CID
- 14505
- DTXSID
DTXSID0051601- ChEBI
CHEBI:59983- UNII
- Q5ZRP80K02
- EC Number
- 214-757-1
- Nikkaji
- J45.573C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,5
- Polarare Oberfläche (TPSA)
- 30,2 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 98
Experimentelle und physikochemische Eigenschaften
LogP0.52
Density1.102-1.107
Solubility
Very slightly soluble in water; Slightly soluble in propylene glycol, vegetable oils
Soluble (in ethanol)
Boiling Point
67.00 °C. @ 10.00 mm Hg
67 °C (10 mm Hg)
Melting Point33 °C
Refractive Index1.505-1.510
Physical Description
Solid
Yellow to brown liquid; Coffee-like aroma
Kovats Retention Index
879；878；892；881；887；892；884；883；882；882；882；890；876；882；886；887；889；895；896；893
914；925；906；888；925；910；916；929；927；910；910；910；910.6；908；909；915；923；904；923；907
1511；1519；1501；1488；1500；1500；1510；1510；1496；1507；1475；1489；1497；1500；1479；1475；1511；1511；1498；1489
Physikochemische Eigenschaften
- Schmelzpunkt
- 26 · 26-28 °C(lit.)
- Siedepunkt
- 67 °C10 · 67 °C10 mm Hg(lit.)
- Dichte
- 1.098 g/mL · 1.098 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.5070(lit.)
- FEMA
- 3163 · 3163 | 2-FURYL METHYL KETONE
- Flammpunkt
- 160 °F · 160 °F
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 51.2 mg/mL · >51.2 mg/mL in DMSO; >52 mg/mL in EtOH
- Aggregatzustand
- Liquid or Low Melting Solid
- Farbe
- light yellow to orange, darkens over time
- Wichte
- 1.098 · 1.098
- Geruch (Odor)
- 1 % · at 1.00 % in dipropylene glycol. sweet balsam almond cocoa caramel coffee
- Geruchsart
- balsamic
- Biologische Quelle
- synthetic
- Explosionsgrenze
- 2.1 · 2.1-15.2%(V)
- Wasserlöslichkeit
- Insoluble in water.
- JECFA Number
- 1503 · 1503
- BRN
- 107909 · 107909
- Major Application
- cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
- InChIKey
- IEMMBWWQXVXBEU-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccco1
- LogP
- 0.52 · 0.52
- CAS Datenbank
- 1192 · 1192-62-7(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · Ethanone, 1-(2-furanyl)-(1192-62-7)
- EPA chemische Informationen
- 2 · 2-Acetylfuran (1192-62-7)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H301 (96.8%): Toxic if swallowed [Danger Acute toxicity, oral]；H310 (95.6%): Fatal in contact with skin [Danger Acute toxicity, dermal]；H319 (92.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H330 (96.2%): Fatal if inhaled [Danger Acute toxicity, inhalation]
P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P320, P321, P330, P337+P317, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1517 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Chemical: Ethanone, 1-(2-furanyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Furyl methyl ketone: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Ethanone, 1-(2-furanyl)-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (96.8%)；Acute Tox. 2 (95.6%)；Eye Irrit. 2 (92.9%)；Acute Tox. 2 (96.2%)
Regulatorische Informationen
Regulatory Information
Chemical: Ethanone, 1-(2-furanyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Furyl methyl ketone: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1/PG 2
- hs_code
- 29321900
- RTECS-Nr.
- OB3870000
- risk_code
- 20/21-25-41-36/37-23/25
- Toxizität
- rat,LC50,inhalation,1130mg/m3/4H (1130mg/m3),BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLDLUNGS, THORAX, OR RESPIRATION: DYSPNEA,National Technical Information Service. Vol. OTS0559116,
- hazard_code
- T
- hazard_note
- Toxic
- safety_code
- 26-36/37/39-45-39-38-28A
- hazard_class
- 6.1
- packing_group
- II
- Speicherklasse
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 2 OralAcute Tox. 3 DermalEye Irrit. 2
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm；Extracellular
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationEthanone, 1-(2-furanyl)-: ACTIVE
Anwendungen
Occurrence2-Acetylfuran is the most abundant flavour compound in Tamarind, where its aroma, in conjunction with alpha-terpineol, citral and some trace pyrazines, contributes to the flavour.Reported found as a constituent in coffee aroma; also isolated from beech and oak wood tar oils; an aroma component of yellow passion fruit (Passiflora edulis f. flavicarpa); also a volatile flavor component of potato chips. Also reported in tomato paste, roasted beef, grilled pork, beer, rum, red wine and green tea.
Verwenden2-Acetylfuran is a widely used reagent in manufacturing pharmaceuticals and aroma compounds.
Darstellung
synthetische2-Acetylfuran is synthesized from furan and acetyl chloride by a Friedel–Kraft condensation.
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Ergänzende Hinweise
DefinitionChEBI: 2-acetylfuran is a furan carrying an acetyl substituent at the 2-position. Used in the production of the antibiotic cefuroxime (CHEBI:3515). It is a member of furans, a methyl ketone and an aromatic ketone.
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