1,4-Dioxaspiro[4.5]decan-8-one
Grundinformationen
- CAS
4746-97-8- 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 Ų
- 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
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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
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.
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