1,4-Dioxaspiro[4.5]decan-8-one

HCID 567415CAS 4746-97-8

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Grundinformationen

Standard-SMILES: O=C1CCC2(CC1)OCCO2
InChIKey: VKRKCBWIVLSRBJ-UHFFFAOYSA-N
Summenformel: C8H12O3
Durchschnittliche Molmasse: 156,18 g/mol
Monoisotopische Masse: 156,07864424

Namen und Bezeichner

Bevorzugter Name: 1,4-Dioxaspiro[4.5]decan-8-one
IUPAC: 1,4-dioxaspiro[4.5]decan-8-one
Englischer Name: 1,4-Dioxaspiro[4.5]decan-8-one
Summenformel: C8H12O3
Molmasse: 156.18

Namen und Synonyme

1,4-Dioxaspiro[4.5]decan-8-one4746-97-81,4-Cyclohexanedione monoethylene acetal1,4-Cyclohexanedione monoethylene ketalDTXSID003407911,4-dioxaspiro(4.5)decan-8-oneVKRKCBWIVLSRBJ-UHFFFAOYSA-4,4-(Ethylenedioxy)cyclohexanone1,4-Dioxa-(4,5)spiro-8-decanone1,4-Cyclohexanedione, cyclic 1,2-ethanediyl acetal1,4-dioxaspiro{4.5}decan-8-oneRefChem:73336

Weitere Namen anzeigen

cyclohexanedione monoethylene ketal1,4-Cyclohexanedione ethylene ketalCyclohexane-1,4-dione monoethylene ketal1 4-dioxiro[4.5]decan-8-one pharmaceutical intermediateKEHK4-Cyclohexanedione Mocyclohexanedione monoacetal4-Dioxaspiro[4.5]decan-8-one

1,4-Dioxaspiro4.5decan-8-oneDTXCID20291872610-352-2InChI=1/C8H12O3/c9-7-1-3-8(4-2-7)10-5-6-11-8/h1-6H2VKRKCBWIVLSRBJ-UHFFFAOYSA-N1,4-Cyclohexanedione monoethyleneacetalMFCD000102141,4-Cyclohexanedione Monoethyleneketal

Datenbank-Bezeichner

CAS: 4746-97-8
PubChem CID: 567415
DTXSID: DTXSID00340791
EC Number: 610-352-2
Nikkaji: J121.724K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 35,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 158

Physikochemische Eigenschaften

Schmelzpunkt: 70 · 70-73 °C (lit.)
Siedepunkt: 112 C · 112C
Dichte: 1.0887 · 1.0887 (rough estimate)
Brechungsindex: 1.443 · 1.4430 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Soluble in chloroform & methanol.
Aggregatzustand: Crystalline Powder or Crystals
Farbe: White to beige
BRN: 117631 · 117631
InChI: InChI=1S/C8H12O3/c9-7-1-3-8(4-2-7)10-5-6-11-8/h1-6H2
InChIKey: VKRKCBWIVLSRBJ-UHFFFAOYSA-N
SMILES: O1C2(CCC(=O)CC2)OCC1
CAS Datenbank: 4746 · 4746-97-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 22.2% (2 of 9) of reports.

Warning

H302 (11.1%): 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information1,4-Dioxaspiro4.5decan-8-one: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

Sicherheitsdaten

F: 8-10-21
wgk: 3
hs_code: 29110000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25-36/37/39-26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1,4-Dioxaspiro[4.5]decan-8-one is used in the preparation of series of potent analgesic compounds. 1,4-Cyclohexanedione Monoethylene Acetal is also used as a building block in the synthesis of tritium labelled probes for the autoradiography study of the dopamine reuptake complex.