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

6,6-Dimethyl-5,7-dioxaspiro(2.5)octane-4,8-dione

HCID 79720CAS 5617-70-9

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Grundinformationen

Standard-SMILES: CC1(C)OC(=O)C2(CC2)C(=O)O1
InChIKey: AXJVPXNVESYGDT-UHFFFAOYSA-N
Summenformel: C8H10O4
Durchschnittliche Molmasse: 170,16 g/mol
Monoisotopische Masse: 170,0579088

Namen und Bezeichner

Bevorzugter Name: 6,6-Dimethyl-5,7-dioxaspiro(2.5)octane-4,8-dione
IUPAC: 6,6-dimethyl-5,7-dioxaspiro[2.5]octane-4,8-dione
Lokaler Name: 6,6-Dimethyl-5,7-dioxaspiro[2.5]octan-4,8-dion
Englischer Name: 6,6-Dimethyl-5,7-dioxaspiro[2.5]octane-4,8-dione
Summenformel: C8H10O4
Molmasse: 170.16

Namen und Synonyme

6,6-Dimethyl-5,7-dioxaspiro[2.5]octane-4,8-dione5617-70-96,6-Dimethyl-5,7-dioxaspiro(2.5)octane-4,8-dioneEINECS 227-044-5DTXSID40204702RefChem:103765DTXCID30127193227-044-5MFCD00042796cycl-Isopropylidene cyclopropane-1,1-dicarboxylate5,7-Dioxaspiro[2.5]octane-4,8-dione, 6,6-dimethyl-6,6-dimethyl-5,7-dioxaspiro[2,5]octane-4,8-dione

Weitere Namen anzeigen

Danishefsky's reagentCYCLOPROPYL MELDRUM'S ACID3,3-Dimethyl-2,4-dioxaspiro[5.2]octane-1,5-dione5,7-Dioxa-6,6-dimethylspiro[2.5]octane-4,8-dione6,6-Dimethyl-5,7-dioxaspiro[2.5]octane-4,8-dione >

6,6-Dimethyl-5,7-dioxaspiro[2.5]octan-4,8-dionec1334AB01005424-016,6-dimethyl-5,7-dioxaspiro(2,5)octane-4,8-dione6,6-dimethyl-5,7-dioxaspiro[2.5]octane 4,8-dione6,6-dimethyl-5,7-dioxaspiro[2.5]octane-4,8-quinoneZ285921580Cyclopropane-1,1-dicarboxylic acid cycl-isopropylidene ester

Datenbank-Bezeichner

CAS: 5617-70-9
PubChem CID: 79720
DTXSID: DTXSID40204702
EC Number: 227-044-5
Nikkaji: J225.057H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 52,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 240

Physikochemische Eigenschaften

Schmelzpunkt: 63 · 63-65 °C(lit.)
Siedepunkt: 396.8 · 396.8±35.0 °C(Predicted)
Dichte: 1.29 · 1.29±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: DMF: soluble(lit.)
Aggregatzustand: Solid
Farbe: White to Off-White
BRN: 1241835 · 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 · 5617-70-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Sicherheitsdaten

wgk: 3
hs_code: 2932209090
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden6,6-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).