4-(Isopropylamino)butanol

HCID 12950986

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 42042-71-7
Standard-SMILES: CC(C)NCCCCO
InChIKey: IPLWOCGPIGUXOR-UHFFFAOYSA-N
Summenformel: C7H17NO
Durchschnittliche Molmasse: 131,22 g/mol
Monoisotopische Masse: 131,13101417

Namen und Bezeichner

Bevorzugter Name: 4-(Isopropylamino)butanol
IUPAC: 4-(propan-2-ylamino)butan-1-ol
Englischer Name: 4-(Isopropylamino)butanol
Summenformel: C7H17NO
Molmasse: 131.22

Namen und Synonyme

4-(Isopropylamino)butanolRefChem:516223678-583-142042-71-74-(propan-2-ylamino)butan-1-olMFCD147081734-[(Propan-2-yl)amino]butan-1-ol4-(ISOPROPYLAMINO)BUTAN-1-OLSCHEMBL104210CS-M3069AKOS005302345DS-9159

Weitere Namen anzeigen

Selexipag Impurity 124-(lsopropylamino)butanol4-(Isopropylamino)butanol>4-(isopropylamino)-1-Butanol4-Isopropylamino Butane-1-ol4- (lsopropylamino)butan-1-ol1-Butanol, 4-(isopropylamino)-

SY054140I0756F104704-(isopropylamino)-1-butanol4-(isopropyl amino)butan-1-ol4-hydroxy-NAMY10379BCP16963

Datenbank-Bezeichner

CAS: 42042-71-7
PubChem CID: 12950986
DTXSID: DTXSID70513753
UNII: SXN9KU5QB5
EC Number: 678-583-1
Nikkaji: J3.097.236H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 32,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 9
Formalladung: 0
Komplexität: 54

Physikochemische Eigenschaften

Siedepunkt: 85 °C/1mmHg · 85°C/1mmHg(lit.)
Dichte: 0.889 g/cm3 · 0.889 g/cm3
Brechungsindex: 1.448 · 1.4480-1.4520
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: clear liquid
pka: 15.13 · 15.13±0.10(Predicted)
Farbe: Colorless to Almost colorless
InChI: InChI=1S/C7H17NO/c1-7(2)8-5-3-4-6-9/h7-9H,3-6H2,1-2H3
InChIKey: IPLWOCGPIGUXOR-UHFFFAOYSA-N
SMILES: C(O)CCCNC(C)C

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]

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

Aggregated GHS information provided per 2 reports by companies from 1 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.