4,5-Dihydro-2,4,4-trimethyloxazol

4,5-Dihydro-2,4,4-trimethyloxazole

HCID 74496CAS 1772-43-6

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Grundinformationen

Standard-SMILES: CC1=NC(C)(C)CO1
InChIKey: HZRZMHNRCSIQFT-UHFFFAOYSA-N
Summenformel: C6H11NO
Durchschnittliche Molmasse: 113,16 g/mol
Monoisotopische Masse: 113,08406397

Namen und Bezeichner

Bevorzugter Name: 4,5-Dihydro-2,4,4-trimethyloxazole
IUPAC: 2,4,4-trimethyl-5H-1,3-oxazole
Lokaler Name: 4,5-Dihydro-2,4,4-trimethyloxazol
Englischer Name: 2,4,4-Trimethyl-2-oxazoline
Summenformel: C6H11NO
Molmasse: 113.16

Namen und Synonyme

2,4,4-Trimethyl-2-oxazolineOXAZOLE, 4,5-DIHYDRO-2,4,4-TRIMETHYL-4,5-Dihydro-2,4,4-trimethyloxazoleEINECS 217-201-6DTXSID10170268NSC 107049RefChem:507732DTXCID9092759217-201-61772-43-62,4,4-Trimethyl-4,5-dihydrooxazole2,4,4-trimethyl-5H-1,3-oxazole

Weitere Namen anzeigen

Trimethyloxazoline2,4,4-trimethyl oxazoline2,4,4-Trimethyl-2-oxazole2,4,4-TRIMETHYL-2-OXAZOLINE 99%2,4,4-Trimethyl-2-oxazoline,99%2-Methyl-4,4-dimethyl-2-oxazoline

2,4,4-trimethyloxazolineMFCD000053012,4,4-trimethyl-1,3-oxazolineSCHEMBL4284172,4,4-trimethyl-5H-oxazole2,4,4-Trimethyl-4,5-dihydro-1,3-oxazole2,4,4,-trimethyl-2-oxazolineCS-0204303

Datenbank-Bezeichner

CAS: 1772-43-6
PubChem CID: 74496
DTXSID: DTXSID10170268
EC Number: 217-201-6
Nikkaji: J1.779E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 21,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 126

Physikochemische Eigenschaften

Schmelzpunkt: 113.5 °C · 113.5°C
Siedepunkt: 112 · 112-113 °C(lit.)
Dichte: 0.887 g/mL · 0.887 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.4213(lit.)
Flammpunkt: 55 °F · 55 °F
storage temp.: 2 · Storage temp. 2-8°C
pka: 5.9 · 5.90±0.70(Predicted)
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
BRN: 107665 · 107665
InChI: 1S/C6H11NO/c1-5-7-6(2,3)4-8-5/h4H2,1-3H3
InChIKey: HZRZMHNRCSIQFT-UHFFFAOYSA-N
SMILES: CC1=NC(C)(C)CO1
CAS Datenbank: 1772 · 1772-43-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger 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 45 reports by companies from 2 notifications to the ECHA C&L Inventory.；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

Regulatory Information2,4,4-Trimethyl-2-oxazoline: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Regulatorische Informationen

Regulatory Information2,4,4-Trimethyl-2-oxazoline: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 3
ridadr: UN 1993 3/PG 2
hs_code: 2934999090
risk_code: 11
hazard_code: F
safety_code: 16-29-33
hazard_class: 3
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Flam. Liq. 2

Chemie und Industrie

Anwendungen

Verwenden2,4,4-Trimethyl-2-oxazoline was used in the synthesis of 2,2-dimethyloxazolines of C2-elongated fatty acids.

Darstellung

synthetische2,4,4-Trimethyl-2-oxazoline can be prepared by the thermal condensation (98-110 °C) of acetic acid and 2-amino-2-methyl-1-propanol in 73% yield (eq 1).