Ethyl-2,4-dioxovalerat

ETHYL 2,4-DIOXOPENTANOATE · ETHYL ACETOPYRUVATE · erate · Oxalacetone · 2,4-dioxovaL · AKOS MSC-0252 · Ethyl pyruvoxalate · TIMTEC-BB SBB008612

Identifikatoren & physikalische Daten

CAS No.	615-79-2
Summenformel	C7H10O4
Durchschnittliche Molmasse	158,15 g/mol
Monoisotopische Masse	158,0579088 g/mol
SMILES	CCOC(=O)C(=O)CC(C)=O
InChIKey	OYQVQWIASIXXRT-UHFFFAOYSA-N
PubChem CID	69208
EC No.	210-447-5
DTXSID	DTXSID10210476
Lokaler Name	Ethyl-2,4-dioxovalerat

XLogP	0,2
Polarare Oberfläche (TPSA)	60,4
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	5
Schwere Atome	11
Formalladung	0
Komplexität	183
SpringerMaterials Properties	Optical coefficient
Schmelzpunkt	16-18 °C (lit.)
Siedepunkt	101-103 °C/12 mmHg (lit.)
Dichte	1.126 g/mL at 25 °C (lit.)
Brechungsindex	n20/D 1.474(lit.)
Flammpunkt	>230 °F
Lagerbedingungen	2-8°C
Löslichkeit	Chloroform, MethanolMiscible with water, ether,chloroform, methanol and ethanol.
Aggregatzustand	Liquid
pKa (Säurekonstante)	6.86±0.46(Predicted)
Farbe	Clear yellow
Wichte	1.126
BRN	607062
Dielektrizitätskonstante	16.1(19℃)
InChI	1S/C7H10O4/c1-3-11-7(10)6(9)4-5(2)8/h3-4H2,1-2H3
InChIKey	OYQVQWIASIXXRT-UHFFFAOYSA-N
SMILES	CCOC(=O)C(=O)CC(C)=O
CAS Datenbank	615-79-2(CAS DataBase Reference)
NIST chemische Informationen	Ethyl 2,4-dioxovalerate(615-79-2)

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.WarningH302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Pentanoic acid, 2,4-dioxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Acute Tox. 4 (25%)
Wassergefährdungsklasse (WGK)	3
Zollcode	29183000
R-Sätze (R)	22-36/37/38
Gefahrensymbole	Xn
Sicherheitshinweise (S)	23-24/25-36-26
Gefahrenklasse	IRRITANT
Lagerklasse	10 - Combustible liquids

Ethyl 2,4-dioxovalerate was used in the preparation of:1H-pyrazolo-[3,4-d]-pyridazin-7(6H)-one core analogpyrazole