Methylglyoxal 1,1-dimethyl acetal

Bezeichnung:Methylglyoxal 1,1-dimethyl acetal

CAS-Nr6342-56-9

Englisch Name:Methylglyoxal 1,1-dimethyl acetal

CBNumberCB0166610

SummenformelC5H10O3

Molgewicht118.13

MOL-Datei6342-56-9.mol

Methylglyoxal 1,1-dimethyl acetal physikalisch-chemischer Eigenschaften

Schmelzpunkt	-57 °C
Siedepunkt	143-147 °C(lit.)
Dichte	0.976 g/mL at 25 °C(lit.)
Dampfdruck	11hPa at 20℃
Brechungsindex	n20/D 1.398(lit.)
Flammpunkt	100 °F
storage temp.	Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand	Liquid
Farbe	Clear colorless to yellow
Wasserlöslichkeit	MISCIBLE
BRN	1560557
InChI	1S/C5H10O3/c1-4(6)5(7-2)8-3/h5H,1-3H3
InChIKey	ULVSHNOGEVXRDR-UHFFFAOYSA-N
SMILES	COC(OC)C(C)=O
LogP	-0.199 (est)
CAS Datenbank	6342-56-9
NIST chemische Informationen	2-Propanone, 1,1-dimethoxy-(6342-56-9)
EPA chemische Informationen	2-Propanone, 1,1-dimethoxy- (6342-56-9)

Sicherheit

Kennzeichnung gefährlicher	Xi
R-Sätze:	10-36/38
S-Sätze:	26-36-16
RIDADR	UN 1224 3/PG 3
WGK Germany	1
TSCA	TSCA listed
HazardClass	3
PackingGroup	III
HS Code	29145000
Speicherklasse	3 - Flammable liquids
Hazard Classifications	Eye Irrit. 2 Flam. Liq. 3 Skin Irrit. 2

Gefahreninformationscode (GHS)

Methylglyoxal 1,1-dimethyl acetal Chemische Eigenschaften,Einsatz,Produktion Methoden

R-Sätze Betriebsanweisung:
R10:Entzündlich.
R36/38:Reizt die Augen und die Haut.
S-Sätze Betriebsanweisung:
S26:Bei Berührung mit den Augen sofort gründlich mit Wasser abspülen und Arzt konsultieren.
S36:DE: Bei der Arbeit geeignete Schutzkleidung tragen.
S16:Von Zündquellen fernhalten - Nicht rauchen.
Chemische Eigenschaften
clear colorless to yellow liquid
Verwenden
Methylglyoxal 1,1-dimethyl acetal was used in the synthesis of methylglyoxal via hydrolysis in the presence of H₂SO₄. It was used to investigate the effects of methylglyoxal-mediated glycation on the structure, thermal stability and enzyme activity of yeast enolase in vivo.
Verwenden
Pyruvic Aldehyde Dimethyl Acetal is used in the preparation of MCL1 inhibitors S63845 which is tolerable and effective in diverse cancer models. Also, acts as a synthetic reagent for the preparation of 8novel 2,4-disubstituted pyrimidines as potent, selective, and cell-permeable inhibitors of neuronal nitric oxide synthase. Selective inhibition of neuronal nitric oxide synthase is an important therapeutic approach to target neurodegenerative disorders.
Synthesis Reference(s)
The Journal of Organic Chemistry, 41, p. 2642, 1976 DOI: 10.1021/jo00877a030
Synthese
It is produced in two main stages. Stage 1: Preparation of acetone aldehyde monohydrate. 1,2-Propanediol undergoes gas-phase oxidation over a modified electrolytic silver catalyst. Optimal conditions: temperature 350-650C, oxygen/alcohol ratio 1.1-1.2, space velocity 18,000-20,000 h1. Conversion is 100%, methylglyoxal selectivity is 76%. Stage 2: Preparation of Methylglyoxal 1,1-dimethyl acetal. acetone aldehyde monohydrate reacts with methanol under reflux catalyzed by a modified resin. Distillation removes low-boilers and methanol. Steam distillation gives a crude solution. Dichloromethane extraction and rectification yield the pure product.

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