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

HCID 567415
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
4746-97-8
Standard SMILES
O=C1CCC2(CC1)OCCO2
InChIKey
VKRKCBWIVLSRBJ-UHFFFAOYSA-N
Molecular formula
C8H12O3
Average molar mass
156.18 g/mol
Monoisotopic mass
156.07864424

Names & identifiers

Preferred name
1,4-Dioxaspiro[4.5]decan-8-one
IUPAC
1,4-dioxaspiro[4.5]decan-8-one
English name
1,4-Dioxaspiro[4.5]decan-8-one
Molecular formula
C8H12O3
Molecular weight
156.18

Names & synonyms

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
Show more names
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

Database identifiers

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

Properties

Computed structural properties

XLogP
-0.1
Topological polar surface area
35.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
11

Physicochemical properties

Melting point
70 · 70-73 °C (lit.)
Boiling point
112 C · 112C
Density
1.0887 · 1.0887 (rough estimate)
refractive index
1.443 · 1.4430 (estimate)
storage temp.
Keep in dark place,Inert atmosphere,Room temperature
solubility
Soluble in chloroform & methanol.

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

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%)

Safety data

F
8-10-21
PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29110000
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Applications · 3 items

Uses1,4-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.

UsesIntermediates of Liquid Crystals

Uses1,4-Cyclohexanedione is used in the preparation of series of potent analgesic compounds. 1,4-Cyclohexanedione is also used as a building block in the synthesis of tritium labelled probes for the autoradiography study of the dopamine reuptake complex.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Related reactions

868 records
New reaction record

Compound notes

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