Methyl-3-methyl-2-furoat

Methyl 3-methyl-2-furoate

HCID 350231

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Grundinformationen

CAS: 6141-57-7
Standard-SMILES: COC(=O)c1occc1C
InChIKey: AQQYRDKMXXSIMP-UHFFFAOYSA-N
Summenformel: C7H8O3
Durchschnittliche Molmasse: 140,14 g/mol
Monoisotopische Masse: 140,04734411

Namen und Bezeichner

Bevorzugter Name: Methyl 3-methyl-2-furoate
IUPAC: methyl 3-methylfuran-2-carboxylate
Lokaler Name: Methyl-3-methyl-2-furoat
Englischer Name: Methyl 3-methyl-2-furoate
Summenformel: C7H8O3
Molmasse: 140.14

Namen und Synonyme

Methyl 3-methyl-2-furoate6141-57-7methyl 3-methyl-2-furancarboxylateRefChem:815562228-131-0EINECS 228-131-0NSC 508754methyl 3-methylfuran-2-carboxylateMethyl 3-methylfuroateMFCD000141103-methyl-furan-2-carboxylic acid methyl esterFurancarboxylic acid, methyl-, methyl ester

Weitere Namen anzeigen

Methyl3-methyl-2-furoate,98%Methyl 3-methyl-2-furoate 96%Methyl3-Methyl-2-furancarboxylate>3-METHYLFURAN-2-CARBOXYLIC ACID METHYL ESTER

3-Methyl-2-furancarboxylic Acid Methyl Ester2-Furoic acid, 3-methyl-, methyl estermethyl-3-methyl-2-furoateNCIOpen2_0037342-Furancarboxylic acid, 3-methyl-, methyl esterSCHEMBL43076orb3030571SCHEMBL26622083

Datenbank-Bezeichner

CAS: 6141-57-7
PubChem CID: 350231
DTXSID: DTXSID10976969
EC Number: 228-131-0
Nikkaji: J27.226D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 39,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 133

Physikochemische Eigenschaften

Schmelzpunkt: 32 · 32-36 °C
Siedepunkt: 60 °C · 60 °C (1 mmHg)
Dichte: 1.1624 · 1.1624 (rough estimate)
Brechungsindex: 1.485 · 1.4850 (estimate)
Flammpunkt: 60 °C/1mm · 60°C/1mm
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Crystalline Low Melting Mass
Farbe: White
Wasserlöslichkeit: Insoluble in water.
BRN: 116835 · 116835
InChI: InChI=1S/C7H8O3/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3
InChIKey: AQQYRDKMXXSIMP-UHFFFAOYSA-N
SMILES: O1C=CC(C)=C1C(OC)=O
LogP: 1.51 · 1.510
CAS Datenbank: 6141 · 6141-57-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29321900
safety_code: 24/25-22
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Anwendungen

VerwendenMethyl 3-methyl-2-furoate is an important raw material used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs.It is a volatile substance in the unfermented apple pomace.