tert-Butyloxiran

2-tert-Butyloxirane

HCID 92174CAS 2245-30-9

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Grundinformationen

Standard-SMILES: CC(C)(C)C1CO1
InChIKey: HEAYDCIZOFDHRM-UHFFFAOYSA-N
Summenformel: C6H12O
Durchschnittliche Molmasse: 100,16 g/mol
Monoisotopische Masse: 100,088815

Namen und Bezeichner

Bevorzugter Name: 2-tert-Butyloxirane
IUPAC: 2-tert-butyloxirane
Lokaler Name: tert-Butyloxiran
Englischer Name: 3,3-Dimethyl-1,2-epoxybutane
Summenformel: C6H12O
Molmasse: 100.16

Namen und Synonyme

3,3-Dimethyl-1,2-epoxybutane2-tert-Butyloxiranetert-Butyloxirane1,1-Dimethylethyl-oxiraneEINECS 218-831-4NSC 356829Oxirane, 2-(1,1-dimethylethyl)-RefChem:267171218-831-4HEAYDCIZOFDHRM-UHFFFAOYSA-N2245-30-9tert-Butylethylene oxide

Weitere Namen anzeigen

Nsc356829NISTC22453093,3-Dimethyl-2-epoxybutane2-(1,1-Dimethylethyl)oxirane

3,3-Dimethylbutene oxideMFCD000515902-(tert-butyl)oxiraneOxirane, (1,1-dimethylethyl)-3,3-dimethyl-1-butene oxide1,2-epoxy-3,3-dimethylbutane(+/-)-2-(tert-Butyl)oxiraneButane, 1,2-epoxy-3,3-dimethyl-

Datenbank-Bezeichner

CAS: 2245-30-9
PubChem CID: 92174
DTXSID: DTXSID001020954
UNII: Y989ZTU93M
EC Number: 218-831-4
Nikkaji: J213.137D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 12,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 7
Formalladung: 0
Komplexität: 70,7

Physikochemische Eigenschaften

Siedepunkt: 95 · 95-96°C
Dichte: 0 · 0,822 g/cm3
Brechungsindex: 1.401 · 1.4010
Flammpunkt: -1 °C · -1°C
Aggregatzustand: liquid
Farbe: Colourless
BRN: 102478 · 102478
InChI: InChI=1S/C6H12O/c1-6(2,3)5-4-7-5/h5H,4H2,1-3H3
InChIKey: HEAYDCIZOFDHRM-UHFFFAOYSA-N
SMILES: O1CC1C(C)(C)C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H225 (85.7%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: Oxirane, (1,1-dimethylethyl)-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesFlam. Liq. 2 (85.7%)

Sicherheitsdaten

wgk: WGK 3
ridadr: 1993
hs_code: 2910900090
risk_code: 11-36/37/38-22
hazard_code: Xn
safety_code: 16-23-33-36
hazard_class: 3
packing_group: II
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung3,3-Dimethyl-1,2-epoxybutane is a hydrocarbon organic compound that can be synthesised by the high-temperature reaction of isopropyl chloride with excess styrene in organic solvents and purified by distillation and recrystallisation.3,3-Dimethyl-1,2-epoxybutane reacts with alkyl halides to form a homologous series of epoxides. It also reacts stereoselectively with aldehydes and ketones.

Verwenden3,3-Dimethyl-1,2-epoxybutane is used as pharm and intermediates.