6,6-Dimethyl-5,7-dioxaspiro[2.5]octan-4,8-dion

Danishefsky's reagent · CYCLOPROPYL MELDRUM'S ACID · 6,6-DiMethyl-5,7-dioxaspiro[2.5]octan-4,8-dione · 3,3-Dimethyl-2,4-dioxaspiro[5.2]octane-1,5-dione · 5,7-Dioxa-6,6-dimethylspiro[2.5]octane-4,8-dione · 6,6-Dimethyl-5,7-dioxaspiro[2.5]octane-4,8-dione · CYCL-ISOPROPYLIDENE CYCLOPROPANE-1,1-DICARBOXYLATE · 6,6-dimethyl-5,7-dioxaspiro[2.5]octane-4,8-quinone

https://huagongshe.com/de/chemical/79720

Molekülstruktur von 6,6-Dimethyl-5,7-dioxaspiro[2.5]octan-4,8-dion

Identifikatoren & physikalische Daten

CAS No.	5617-70-9
Summenformel	C8H10O4
Durchschnittliche Molmasse	170,16 g/mol
Monoisotopische Masse	170,0579088 g/mol
SMILES	CC1(C)OC(=O)C2(CC2)C(=O)O1
InChIKey	AXJVPXNVESYGDT-UHFFFAOYSA-N
PubChem CID	79720
EC No.	227-044-5
DTXSID	DTXSID40204702
Lokaler Name	6,6-Dimethyl-5,7-dioxaspiro[2.5]octan-4,8-dion

Chemische & physikalische Eigenschaften

XLogP	1
Polarare Oberfläche (TPSA)	52,6
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	0
Schwere Atome	12
Formalladung	0
Komplexität	240
Schmelzpunkt	63-65 °C(lit.)
Siedepunkt	396.8±35.0 °C(Predicted)
Dichte	1.29±0.1 g/cm3(Predicted)
Lagerbedingungen	Inert atmosphere,Room Temperature
Löslichkeit	DMF: soluble(lit.)
Aggregatzustand	Solid
Farbe	White to Off-White
BRN	1241835
InChI	InChI=1S/C8H10O4/c1-7(2)11-5(9)8(3-4-8)6(10)12-7/h3-4H2,1-2H3
InChIKey	AXJVPXNVESYGDT-UHFFFAOYSA-N
SMILES	C1C2(C(=O)OC(C)(C)OC2=O)C1
CAS Datenbank	5617-70-9(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (50%)
Wassergefährdungsklasse (WGK)	3
Zollcode	2932209090
Sicherheitshinweise (S)	22-24/25
Lagerklasse	11 - Combustible Solids

Anwendungen & Verwendung

Verwenden

6,6-Dimethyl-5,7-dioxaspiro[2.5]octan-4,8-dione is used as a reagent to synthesize Bis-benzimidazoles, compounds that act as inhibitors of Type II Dihydrofolate reductase (an enzyme that is produced by bacteria in response to Trimethoprim [T795615]as a defense mechanism).