Hexannitril

N-HEXANENITRILE · Hasnitrile · Capronitril · Amyl cyanide · CAPRONITRILE · Tricapronile · HEXANENITRILE · PENTYLCYANIDE

Identifikatoren & physikalische Daten

CAS No.	628-73-9
Summenformel	C6H11N
Durchschnittliche Molmasse	97,16 g/mol
Monoisotopische Masse	97,08914935 g/mol
SMILES	CCCCCC#N
InChIKey	AILKHAQXUAOOFU-UHFFFAOYSA-N
PubChem CID	12352
ChEBI	CHEBI:229321
EC No.	211-052-0
DTXSID	DTXSID0060858
Lokaler Name	Hexannitril

XLogP	1,7
Polarare Oberfläche (TPSA)	23,8
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	3
Schwere Atome	7
Formalladung	0
Komplexität	67,5
Stoffklassen	Nitrogen Compounds -> Nitriles
SpringerMaterials Properties	Boiling point
Duftstoffe	Fragrance Ingredient (Hexanenitrile) -> IFRA transparency List
Siedepunkt	163.6 °C @760 [mm Hg]161-164 °C(lit.)
Dampfdruck	2.85 [mmHg]
Physical Description	Partially miscible with water (2.48 g/L at 25 deg C)[ChemIDplus] Liquid[MSDSonline]
Schmelzpunkt	−80 °C(lit.)
Dichte	0.809 g/mL at 25 °C(lit.)
Brechungsindex	n20/D 1.406(lit.)
Flammpunkt	110 °F
Aggregatzustand	clear liquid
Farbe	Colorless to Light yellow
Henry-Konstante	1.2×10-1 mol/(m3Pa) at 25℃, Plyasunov et al. (2006)
Dielektrizitätskonstante	17.3(25℃)
InChI	1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
InChIKey	AILKHAQXUAOOFU-UHFFFAOYSA-N
SMILES	CCCCCC#N
LogP (Verteilungskoeffizient)	1.660
CAS Datenbank	628-73-9(CAS DataBase Reference)
EPA chemische Informationen	Hexanenitrile (628-73-9)

GHS-Einstufung	WarningH226 (100%): Flammable liquid and vapor [Warning 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 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenübersicht	An irritant[MSDSonline] See NITRILES.
Hazard Classes and Categories	Flam. Liq. 3 (100%)
Protective Action Criteria (PAC)	0.76 [mg/m3]8.4 [mg/m3]50 [mg/m3]
Unerwünschte Wirkungen	Other Poison - Chemical Asphyxiant
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
UN-Transportnummer	UN 1993 3/PG 3
Zollcode	2926.90.5050
RTECS-Nr.	MO3900000
R-Sätze (R)	10-22-36/37/38
Gefahrensymbole	Xn
Sicherheitshinweise (S)	36/37
Gefahrenklasse	3.2Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Verpackungsgruppe	III
Lagerklasse	3 - Flammable liquids