2,3-Dimethoxy-1,3-butadiene

HCID 19169CAS 3588-31-6

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Grundinformationen

Standard-SMILES: C=C(OC)C(=C)OC
InChIKey: NHBDKDZHQKQPTF-UHFFFAOYSA-N
Summenformel: C6H10O2
Durchschnittliche Molmasse: 114,14 g/mol
Monoisotopische Masse: 114,06807956

Namen und Bezeichner

Bevorzugter Name: 2,3-Dimethoxy-1,3-butadiene
IUPAC: 2,3-dimethoxybuta-1,3-diene
Englischer Name: 2,3-Dimethoxy-1,3-butadiene
Summenformel: C6H10O2
Molmasse: 114.14

Namen und Synonyme

2,3-DIMETHOXY-1,3-BUTADIENE3588-31-6DTXSID30189438RefChem:81785DTXCID60111929626-576-9NHBDKDZHQKQPTF-UHFFFAOYSA-N2,3-dimethoxybuta-1,3-diene1,3-Butadiene, 2,3-dimethoxy-rans,trans-1,3-Butadiene-1,4-dicarboxylic acid23-Dimethoxy-13-butadieneSCHEMBL1721841

Weitere Namen anzeigen

2,3-Dimethoxy-1,3-bu2,3-DIMETHOLXY-1,3-BUTADIENE2,3-DIMETHOXY-1,3-BUTADIENCEAminocaproic acid impurities32,3-Dimethoxy-1,3-butadiene 95%

2,3-Dimethoxy-buta-1,3-dieneAKOS0159124372,3-Dimethoxy-1,3-butadiene, 95%EN300-85834G77336

Datenbank-Bezeichner

CAS: 3588-31-6
PubChem CID: 19169
DTXSID: DTXSID30189438
EC Number: 626-576-9
Nikkaji: J496.084J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 18,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 8
Formalladung: 0
Komplexität: 91,1

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 19 °C · 19 °C (lit.)
Siedepunkt: 134 · 134-136 °C/745 mmHg (lit.)
Dichte: 0.94 g/mL · 0.94 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.459(lit.)
Flammpunkt: 91 °F · 91 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: liquid
InChI: 1S/C6H10O2/c1-5(7-3)6(2)8-4/h1-2H2,3-4H3
InChIKey: NHBDKDZHQKQPTF-UHFFFAOYSA-N
SMILES: COC(=C)C(=C)OC

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1993 3/PG 3
risk_code: 10
safety_code: 16-33
hazard_class: 3.2
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Flam. Liq. 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,3-Dimethoxy-1,3-butadiene has been employed as diene to investigate the Diels-Alder chemistry of pristine and defective graphene. It was also used in the synthesis of novel benzopentathiepin varacinium trifluoroacetate.It may be used in the preparation of 3,4-dimethoxythiophene, an intermediate for the synthesis of 3,4-ethylenedioxythiophene (EDOT). It may also be used to form thio esters by reacting with mercaptans in the presence of cobalt carbonyl catalyst.