2,2-Diethyl-1,3-propandiol

2,2-Diethylpropane-1,3-diol · 1,3-Propanediol, 2,2-diethyl- · mc1415 · MC 1415 · Penderol · Prendiol · Prenderol · Dietilpropandiolo

Identifikatoren & physikalische Daten

CAS No.	115-76-4
Summenformel	C7H16O2
Durchschnittliche Molmasse	132,2 g/mol
Monoisotopische Masse	132,11502975 g/mol
SMILES	CCC(CC)(CO)CO
InChIKey	XRVCFZPJAHWYTB-UHFFFAOYSA-N
PubChem CID	8284
ChEBI	CHEBI:134759
EC No.	204-103-3
DTXSID	DTXSID50150923
Lokaler Name	2,2-Diethyl-1,3-propandiol

XLogP	0,8
Polarare Oberfläche (TPSA)	40,5
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	4
Schwere Atome	9
Formalladung	0
Komplexität	61,3
SpringerMaterials Properties	Density
Schmelzpunkt	59-61 °C(lit.)
Siedepunkt	160 °C (50 mmHg)
Dichte	0.9500
Brechungsindex	1.4574
Flammpunkt	102 °C
pKa (Säurekonstante)	14.52±0.10(Predicted)
Aggregatzustand	solid
Farbe	Colorless to off-white
Henry-Konstante	2.0×104 mol/(m3Pa) at 25℃, Saxena and Hildemann (1996)
InChI	1S/C7H16O2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3
InChIKey	XRVCFZPJAHWYTB-UHFFFAOYSA-N
SMILES	CCC(CC)(CO)CO
CAS Datenbank	115-76-4(CAS DataBase Reference)

GHS-Einstufung	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Wassergefährdungsklasse (WGK)	2
RTECS-Nr.	TY5250000
R-Sätze (R)	22-36
Gefahrensymbole	Xn
Sicherheitshinweise (S)	26
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Acute Tox. 4 OralEye Irrit. 2