Grundinformationen
- CAS
1438-94-4- Standard-SMILES
c1coc(Cn2cccc2)c1- InChIKey
BTBFUBUCCJKJOZ-UHFFFAOYSA-N- Summenformel
- C9H9NO
- Durchschnittliche Molmasse
- 147,17 g/mol
- Monoisotopische Masse
- 147,06841391
Überblick
1-(2-Furanylmethyl)-1H-pyrrole is a member of pyrroles.
Namen und Bezeichner
- Bevorzugter Name
- 1-Furfurylpyrrole
- IUPAC
- 1-(furan-2-ylmethyl)pyrrole
- Lokaler Name
- 1-Furfuryl-1H-pyrrol
- Englischer Name
- 1-Furfurylpyrrole
- Summenformel
- C9H9NO
- Molmasse
- 147.17
Namen und Synonyme
1-FURFURYLPYRROLE1438-94-41-(Furan-2-ylmethyl)-1H-pyrroleN-Furfurylpyrrole1H-Pyrrole, 1-(2-furanylmethyl)-1-(2-Furanylmethyl)-1H-pyrroleN-Furfuryl pyrrole1-Furfuryl-1H-pyrroleN-(2-Furfuryl)pyrrolePyrrole, 1-furfuryl-1-(2-Furfuryl)pyrroleFEMA No. 3284
Weitere Namen anzeigen
FEMA 3284N-FurfurylFURFURYLPYRROLEFEMA NUMBER 32841-furfuryl-pyrrol
DTXSID5047663BRN 01184761-(2-furylmethyl)pyrroleEINECS 215-876-115HF30X204FURFURYLPYRROLE, N-DTXCID3027663N-FURFURYL PYRROLE [FHFI]
Datenbank-Bezeichner
- CAS
1438-94-4- PubChem CID
- 15037
- DTXSID
DTXSID5047663- ChEMBL
CHEMBL3187231- ChEBI
CHEBI:168927- UNII
- 15HF30X204
- EC Number
- 215-876-1
- Nikkaji
- J106.930F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,4
- Polarare Oberfläche (TPSA)
- 18,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 121
Experimentelle und physikochemische Eigenschaften
FragrancesFragrance Ingredient (N-Furfurylpyrrole) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.078-1.084
Flavoring AgentsEU Flavoring substances
SolubilitySoluble (in ethanol)
Boiling Point
77.00 to 79.00 °C. @ 1.00 mm Hg
76-78 °C (1 mm Hg)
Refractive Index1.529-1.536
Physical Description
Liquid
Colourless to yellow liquid; Vegetable, earthy-green aroma
Physikochemische Eigenschaften
- Siedepunkt
- 76 · 76-78 °C1 mm Hg(lit.)
- Dichte
- 1.081 g/mL · 1.081 g/mL at 25 °C(lit.)
- Dampfdichte
- 1 · >1 (vs air)
- Brechungsindex
- 20 · n20/D 1.531(lit.)
- FEMA
- 3284 · 3284 | N-FURFURYLPYRROLE
- Flammpunkt
- 199 °F · 199 °F
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- pka
- -3.4 · -3.40±0.70(Predicted)
- Aggregatzustand
- clear liquid
- Wichte
- 1.081 · 1.081
- Farbe
- Colorless to Red to Green
- Geruch (Odor)
- 1 % · at 1.00 % in dipropylene glycol. plastic green waxy fruity coffee vegetable
- Geruchsart
- vegetable
- Biologische Quelle
- synthetic
- JECFA Number
- 1310 · 1310
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
- InChIKey
- BTBFUBUCCJKJOZ-UHFFFAOYSA-N
- SMILES
- C(c1ccco1)n2cccc2
- LogP
- 1.88 · 1.88
- CAS Datenbank
- 1438 · 1438-94-4(CAS DataBase Reference)
- NIST chemische Informationen
- 1 H-Pyrrole, · 1H-Pyrrole, 1-(2-furanylmethyl)-(1438-94-4)
- EPA chemische Informationen
- 1 H-Pyrrole, · 1H-Pyrrole, 1-(2-furanylmethyl)- (1438-94-4)
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1593 reports by companies from 3 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: 1H-Pyrrole, 1-(2-furanylmethyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1H-Pyrrole, 1-(2-furanylmethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN2810
- hs_code
- 29349990
- RTECS-Nr.
- UX9631000
- risk_code
- 20/21/22-22
- hazard_code
- Xn
- safety_code
- 27-36/37/39-45-36
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information1H-Pyrrole, 1-(2-furanylmethyl)-: ACTIVE
Anwendungen
OccurrenceReported found as a constituent in coffee aroma; a volatile favor component in roasted flberts, roasted almonds; found in wheat bread, roasted chicken, beer, coffee, roasted peanuts, popcorn, malt and okra
Darstellung
synthetischeFrom furfuryl amino mucate.
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