4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane

HCID 11094747

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Grundinformationen

CAS: 57280-22-5
Standard-SMILES: CC1(C)OCC2OC2CO1
InChIKey: GEKNCWQQNMEIMS-UHFFFAOYSA-N
Summenformel: C7H12O3
Durchschnittliche Molmasse: 144,17 g/mol
Monoisotopische Masse: 144,07864424

Namen und Bezeichner

Bevorzugter Name: 4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
IUPAC: 4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
Englischer Name: 4,4-Dimethyl-3,5,8-trioxabic-yclo[5,1,0]Octane
Summenformel: C7H12O3
Molmasse: 144.17

Namen und Synonyme

4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane57280-22-5EC 421-750-94,4-Dimethyl-3,5,8-trioxabicyclo(5.1.0)octaneDTXSID10972789RefChem:96364DTXCID701400254421-750-9629-743-4MFCD166211624,4-Dimethyl-3,5,8-trioxabic-yclo[5,1,0]Octane4,4-dimethyl-3,5,8-trioxabicyclo[5,1,0]octane

Weitere Namen anzeigen

Trioxabicyclooctane0]Octane4-Dimethyl-38-trioxabic-yclo[54,4-dimethyl-3,5,8-Gadobutrol Side ChainGadobutrol Impurity 49Gadobutol epoxy side chain4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.]octane

CS1776AKOS016007973SB40516SY053244CS-0043326EN300-136272AMY5474BCP17091

Datenbank-Bezeichner

CAS: 57280-22-5
PubChem CID: 11094747
DTXSID: DTXSID10972789
EC Number: 421-750-9、629-743-4
Nikkaji: J718.806D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 31 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 130

Physikochemische Eigenschaften

Siedepunkt: 179 ℃ · 179℃
Dichte: 1.071 · 1.071
Brechungsindex: 1.456 to · 1.4560 to 1.4600
Flammpunkt: 56 ℃ · 56℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: clear liquid
Farbe: Colorless to Light yellow to Light orange
InChI: InChI=1S/C7H12O3/c1-7(2)8-3-5-6(10-5)4-9-7/h5-6H,3-4H2,1-2H3
InChIKey: GEKNCWQQNMEIMS-UHFFFAOYSA-N
SMILES: C12C(O1)COC(C)(C)OC2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 22-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34338

Hazard Classes and Categories · 4 Einträge

Skin Sens. 1 (100%)

Eye irritation - category 2

Eye Irrit. 2

Sicherheitsdaten

hs_code: 29329990
risk_code: 36-43
hazard_code: Xi
safety_code: 26-36/37-24/25

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane is used in the CO2-mediated formation of chiral carbamates from meso-epoxides via polycarbonate intermediates and amine nucleophiles, which opens up a wide a wide range of CO2-based carbamate scaffolds with excellent yields and 99% enantiomeric excess.