Grundinformationen
- Standard-SMILES
COC(=O)c1ccco1- InChIKey
HDJLSECJEQSPKW-UHFFFAOYSA-N- Summenformel
- C6H6O3
- Durchschnittliche Molmasse
- 126,11 g/mol
- Monoisotopische Masse
- 126,03169405
Namen und Bezeichner
- Bevorzugter Name
- Methyl 2-furoate
- IUPAC
- methyl furan-2-carboxylate
- Lokaler Name
- Methyl-2-furoat
- Englischer Name
- Methyl 2-furoate
- Summenformel
- C6H6O3
- Molmasse
- 126.11
Namen und Synonyme
Methyl 2-furoate611-13-2Methyl furan-2-carboxylateMethyl pyromucateMETHYL FUROATE2-Furancarboxylic acid, methyl ester2-FUROIC ACID, METHYL ESTERFEMA No. 2703O9A8D29YDENSC-35551DTXSID7060598RefChem:157337
Weitere Namen anzeigen
FEMA 2703MEFAT2-METHYLFUROATEMethyle furoateMethyl-2-furoat
DTXCID9042962210-254-6Methyl 2-furancarboxylate2-(Methoxycarbonyl)furan2-Furancarboxylic Acid Methyl EsterPyromucic acid methyl esterMethyl 2-furylcarboxylate2-Furoic acid methyl ester
Datenbank-Bezeichner
- CAS
1334-76-5、611-13-2- PubChem CID
- 11902
- DTXSID
DTXSID7060598- ChEBI
CHEBI:167081- UNII
- O9A8D29YDE
- EC Number
- 210-254-6、215-614-6
- Nikkaji
- J7.016E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1
- Polarare Oberfläche (TPSA)
- 39,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 111
Experimentelle und physikochemische Eigenschaften
LogP1.00
Density1.176-1.181
Solubility
insoluble to slightly soluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
181.00 to 182.00 °C. @ 760.00 mm Hg
181 °C
Refractive Index1.485-1.490
Physical Description
Liquid
Colourless to pale yellow liquid, berry, fruity, winey, heavy odour
Kovats Retention Index
950；956；956；950
983；984.9；983；980；983；978；981；985；978；972；937；976；975；970
1572；1553；1563；1562；1563；1563；1564；1565；1567；1569；1561；1515；1558；1557；1561；1578；1561；1570；1567.4
Physikochemische Eigenschaften
- Siedepunkt
- 181 °C · 181 °C (lit.)
- Dichte
- 1.179 g/mL · 1.179 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.487(lit.)
- FEMA
- 2703 · 2703 | METHYL 2-FUROATE
- Flammpunkt
- 164 °F · 164 °F
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Liquid
- Farbe
- Clear pale yellow to brown
- Geruch (Odor)
- fruity, mushroom-like odor
- Geruchsart
- fungal
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- slightly soluble
- Merck
- 14 · 14,4307
- JECFA Number
- 746 · 746
- BRN
- 111110 · 111110
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
- InChIKey
- HDJLSECJEQSPKW-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccco1
- LogP
- 0.99 · 0.99
- CAS Datenbank
- 611 · 611-13-2(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Methyl 2-furoate(611-13-2)
- EPA chemische Informationen
- 2 · 2-Furancarboxylic acid, methyl ester (611-13-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H301 (98.4%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1609 reports by companies from 10 notifications to the ECHA C&L Inventory.；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: 2-Furancarboxylic acid, methyl ester
Regulation (EC) No 1831/2003 (amended)
Methyl 2-furancarboxylate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Furancarboxylic acid, methyl ester: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (98.4%)
Regulatorische Informationen
Regulatory Information
Chemical: 2-Furancarboxylic acid, methyl ester
Regulation (EC) No 1831/2003 (amended)
Methyl 2-furancarboxylate: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29321900
- RTECS-Nr.
- LV1950000
- risk_code
- 36/37/38-21/22-22
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36-36/37/39
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 OralAcute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3
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
General Manufacturing Information2-Furancarboxylic acid, methyl ester: ACTIVE
Anwendungen
BeschreibungMethyl 2-furoate has a pleasant, fruity odor similar to mushroom, fungus or tobacco with a sweet, tart, fruity taste that is quite heavy. May be prepared from 2-furoic acid in methanol solution in the presence of HCL as catalyst (oxidation or Carmizzaro reaction).
OccurrenceReported found in cranberry, guava, baked potato, raisin, papaya, blackberry, baked potato, tomato, cognac, coffee, filbert, peanut, cocoa, passion fruit, almonds, tamarind, soursop, dried bonito, kiwifruit, mountain papaya, wild rice, okra, grape brandy and roasted hazelnut.
VerwendenMethyl 2-furoate (Methyl furan-2-carboxylate, Methyl pyromucate) was used to synthesize cis-fused 5-oxofuro[2,3-b]furans. It was also used in the preparation of sesquiterpene lactone.
Darstellung
synthetischeFrom 2-furoic acid in methanol solution in the presence of HCl as catalyst (oxidation or Carmizzaro reaction)
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