tert-Butyl propiolate

HCID 543038CAS 13831-03-3

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Grundinformationen

Standard-SMILES: C#CC(=O)OC(C)(C)C
InChIKey: XGTPDIIFEPTULX-UHFFFAOYSA-N
Summenformel: C7H10O2
Durchschnittliche Molmasse: 126,15 g/mol
Monoisotopische Masse: 126,06807956

Namen und Bezeichner

Bevorzugter Name: tert-Butyl propiolate
IUPAC: tert-butyl prop-2-ynoate
Englischer Name: TERT-BUTYL PROPIOLATE
Summenformel: C7H10O2
Molmasse: 126.15

Namen und Synonyme

tert-Butyl propiolate13831-03-3DTXSID50337479RefChem:896486DTXCID40288567627-220-5tert-butyl prop-2-ynoatePropiolic acid tert-butyl ester2-Propynoic acid, 1,1-dimethylethyl esterMFCD00060100t-butyl propiolateTERT-BUTYLPROPIOLATE

Weitere Namen anzeigen

1,1-Dimethylethyl 2-propynoate141008ert-Butylpropiolatetert-ButylPropiolate>Propiolicacidbutylestertert-Butyl 2-propynoate

BOC-acetylenePropargylic Acid tert-Butyl Estertert-Butyl Propargylatetert-Butyl propiolate #tert-Butyl propiolate, 98%2-propynoic acid t-butylesterPropynoic acid, t-butyl esterSCHEMBL1060660

Datenbank-Bezeichner

CAS: 13831-03-3
PubChem CID: 543038
DTXSID: DTXSID50337479
EC Number: 627-220-5
Nikkaji: J208.915G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 9
Formalladung: 0
Komplexität: 153

Physikochemische Eigenschaften

Schmelzpunkt: 18 · 18-20 °C (lit.)
Siedepunkt: 52 · 52-53 °C/27 mmHg (lit.)
Dichte: 0.919 g/mL · 0.919 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.418(lit.)
Flammpunkt: 82 °F · 82 °F
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
Aggregatzustand: Liquid
Farbe: Clear colorless to yellow
BRN: 1747175 · 1747175
InChI: InChI=1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3
InChIKey: XGTPDIIFEPTULX-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C#C
CAS Datenbank: 13831 · 13831-03-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, 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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.