1,4-Dioxaspiro[4.5]decan-7-one
Basic information
- CAS
4969-01-1- Standard SMILES
O=C1CCCC2(C1)OCCO2- InChIKey
TVXYCOHQUCHFAM-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-7-one
- IUPAC
- 1,4-dioxaspiro[4.5]decan-7-one
- English name
- 1,4-dioxaspiro[4.5]decan-9-one
- Molecular formula
- C8H12O3
- Molecular weight
- 156.18
Names & synonyms
1,4-dioxaspiro[4.5]decan-7-oneDTXSID509643451,4-dioxaspiro(4.5)decan-7-oneRefChem:416931DTXCID801392046836-439-74969-01-11,4-dioxaspiro[4.5]decan-9-oneMFCD160395761,4-Dioxa-spiro[4.5]decan-7-oneNSC470241,4-Dioxaspiro[4,5]decan-7-one
Show more names
1, 4-DI0XASPIR0[4. 5]DECAN-T- ONE1,4-Dioxaspiro[4.5]decan-7-one - [D13531]
SCHEMBL34990511,4-dioxa-spiro[4,5]decan-7-oneNSC-47024AKOS006334508DS-6093SB11571CS-0042324EN300-116095
Database identifiers
- CAS
4969-01-1- PubChem CID
- 240602
- DTXSID
DTXSID50964345- EC Number
- 836-439-7
- Nikkaji
- J2.238.932G
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
- Formal charge
- 0
- Complexity
- 170
Physicochemical properties
- Boiling point
- 103 · 103-108 °C(Press: 4.5 Torr)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- Appearance
- Colorless to light yellow Liquid
- InChI
- InChI=1S/C8H12O3/c9-7-2-1-3-8(6-7)10-4-5-11-8/h1-6H2
- InChIKey
- TVXYCOHQUCHFAM-UHFFFAOYSA-N
- SMILES
- O1C2(CCCC(=O)C2)OCC1
- CAS DataBase Reference
- 4969 · 4969-01-1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- HS Code
- 2932990090 · 2932990090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): 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 information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2932990090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Uses1,4-Dioxaspiro[4,5]decan-7-one is a chemical reagent used in the preparation of rhodesain inhibitors which combat trypanosoma brucei parasites.
Upstream & downstream products
Upstream raw materials
Related reactions
2 records
Compound notes
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