Isobutyl-2-isobutoxy-2H-chinolin-1-carboxylat

2-Methylpropyl 2-(2-methylpropoxy)-1(2H)-quinolinecarboxylate

HCID 100621

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Grundinformationen

CAS: 38428-14-7
Standard-SMILES: CC(C)COC(=O)N1c2ccccc2C=CC1OCC(C)C
InChIKey: LPBHYOYZZIFCQT-UHFFFAOYSA-N
Summenformel: C18H25NO3
Durchschnittliche Molmasse: 303,4 g/mol
Monoisotopische Masse: 303,18344366

Namen und Bezeichner

Bevorzugter Name: 2-Methylpropyl 2-(2-methylpropoxy)-1(2H)-quinolinecarboxylate
IUPAC: 2-methylpropyl 2-(2-methylpropoxy)-2H-quinoline-1-carboxylate
Lokaler Name: Isobutyl-2-isobutoxy-2H-chinolin-1-carboxylat
Englischer Name: Isobutyl 1,2-dihydro-2-isobutoxy-1-quinoline-carboxylate
Summenformel: C18H25NO3
Molmasse: 303.4

Namen und Synonyme

38428-14-7IIDQDTXSID4011826191-(isobutoxycarbonyl)-2-isobutoxy-1,2-dihydroquinoline2-Methylpropyl 2-(2-methylpropoxy)-1(2H)-quinolinecarboxylate1(2H)-Quinolinecarboxylic acid, 2-(2-methylpropoxy)-, 2-methylpropyl esterRefChem:476199DTXCID801613967253-925-9Isobutyl 2-isobutoxyquinoline-1(2H)-carboxylate1-Isobutoxycarbonyl-2-isobutoxy-1,2-dihydroquinolineisobutyl 1,2-dihydro-2-isobutoxy-1-quinoline-carboxylate

Weitere Namen anzeigen

IIDQ,97%1-Isobutoxycarbonyl-LABOTEST-BB LT00440912iidq (2-isobutoxy-1-isobutoxycarbonyl-1,2-dihydroN-ISOBUTOXYCARBONYL-2-ISOBUTOXY-1,2 DIHYDROQUINONE

2-Isobutoxy-1-isobutoxycarbonyl-1,2-dihydroquinolineMFCD00006702IIDQ1-ISOBUTOXYCARBONYL-2-ISOBUTOXY-1,2-DIHYDROQUINOLINEIsobutyl 1,2-dihydro-2-isobutoxy-1-quinolinecarboxylateEINECS 253-925-92-methylpropyl 2-(2-methylpropoxy)-2H-quinoline-1-carboxylateIsobutyl 2-isobutoxy-2H-quinoline-1-carboxylateAKOS016843096

Datenbank-Bezeichner

CAS: 38428-14-7
PubChem CID: 100621
DTXSID: DTXSID401182619
EC Number: 253-925-9
Nikkaji: J294.657B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,7
Polarare Oberfläche (TPSA): 38,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 6
Schwere Atome: 22
Formalladung: 0
Komplexität: 392

Physikochemische Eigenschaften

Siedepunkt: 140 · 140-142 °C0.2 mm Hg(lit.)
Dichte: 1.022 g/mL · 1.022 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.523(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
pka: -1.4 · -1.40±0.40(Predicted)
BRN: 1543065 · 1543065
Major Application: peptide synthesis
InChI: InChI=1S/C18H25NO3/c1-13(2)11-21-17-10-9-15-7-5-6-8-16(15)19(17)18(20)22-12-14(3)4/h5-10,13-14,17H,11-12H2,1-4H3
InChIKey: LPBHYOYZZIFCQT-UHFFFAOYSA-N
SMILES: N1(C(OCC(C)C)=O)C2=C(C=CC=C2)C=CC1OCC(C)C
CAS Datenbank: 38428 · 38428-14-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29334900
risk_code: 36/37/38-22-68-45
hazard_code: Xn,T
safety_code: 23-24/25-37/39-26-45-36/37-53
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Carc. 1BMuta. 2