1,4,7,10-Tetraoxacyclododecan

1,4,7,10-Tetraoxacyclododecane

HCID 9269CAS 294-93-9

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Grundinformationen

Standard-SMILES: C1COCCOCCOCCO1
InChIKey: XQQZRZQVBFHBHL-UHFFFAOYSA-N
Summenformel: C8H16O4
Durchschnittliche Molmasse: 176,21 g/mol
Monoisotopische Masse: 176,10485899

Überblick

12-crown-4 is a crown ether that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 have been replaced by oxygen atoms. It is a saturated organic heteromonocyclic parent and a crown ether.

Namen und Bezeichner

Bevorzugter Name: 1,4,7,10-Tetraoxacyclododecane
IUPAC: 1,4,7,10-tetraoxacyclododecane
Lokaler Name: 1,4,7,10-Tetraoxacyclododecan
Englischer Name: 12-Crown-4
Summenformel: C8H16O4
Molmasse: 176.21

Namen und Synonyme

12-Crown-4294-93-91,4,7,10-TETRAOXACYCLODODECANEEOCTEthylene oxide cyclic tetramerK6069P2C2ACHEBI:32399DTXSID6059780RefChem:73006DTXCID2037978206-036-512-Crown-4 ether

Weitere Namen anzeigen

Crown12-C-412C412 C 412-Crown-4,97%LITHIUM IONOPHORE V

12-crown-4-ether12-Crown 4-EtherMFCD00005103CCRIS 157SCHEMBL2367251,4,7,10tetraoxa-Cyclododecane1,4,7,10-tetraoxacyclo-dodecaneLS-13523

Datenbank-Bezeichner

CAS: 294-93-9
PubChem CID: 9269
DTXSID: DTXSID6059780
ChEMBL: CHEMBL4566196
ChEBI: CHEBI:32399
UNII: K6069P2C2A
EC Number: 206-036-5
Nikkaji: J66.351D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 36,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 65,1

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

LogP-0.04

Physikochemische Eigenschaften

Schmelzpunkt: 16 °C · 16 °C (lit.)
Siedepunkt: 61 · 61-70 °C/0.5 mmHg (lit.)
Dichte: 1.089 g/mL · 1.089 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.463(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: Liquid After Melting
Wichte: 1.115 · 1.115 (20℃)
Farbe: Clear colorless to slightly yellow
Wasserlöslichkeit: MISCIBLE
BRN: 1363064 · 1363064
InChI: 1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2
InChIKey: XQQZRZQVBFHBHL-UHFFFAOYSA-N
SMILES: C1COCCOCCOCCO1
CAS Datenbank: 294 · 294-93-9(CAS DataBase Reference)
NIST chemische Informationen: 12 · 12-Crown-4(294-93-9)
EPA chemische Informationen: 1 · 1,4,7,10-Tetraoxacyclododecane (294-93-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H319 (11.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P260, P264+P265, P271, P280, P284, P304+P340, P305+P351+P338, P316, P320, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: 1,4,7,10-Tetraoxacyclododecane

1,4,7,10-Tetraoxacyclododecane: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesEye Irrit. 2 (11.1%)

Sicherheitsdaten

F: 3-9-23
wgk: 3
tsca: TSCA listed
ridadr: UN 2810
hs_code: 29329995
RTECS-Nr.: XF0550000
risk_code: 26-36/37/38-20/21/22
Toxizität: LD50 oral in rat: 2830mg/kg
hazard_code: T+,Xn,Xi
safety_code: 28-36/37-45-36-26
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 1 Inhalation

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,4,7,10-Tetraoxacyclododecane: ACTIVE

Anwendungen · 1 Eintrag

Verwenden12-Crown-4 can be used as: A promoter in the synthesis of poly(diethylsiloxane) (PDES) from monomer hexaethylcyclotrisiloxane using NaOH as a catalyst via anionic ring-opening polymerization. As an additive in the preparation of triarylmethane derivatives by palladium-catalyzed cross coupling reaction of aryl bromides with diarylmethane derivatives. A phase transfer catalyst in organic synthesis.