6,6-Dimethyl-5,7-dioxaspiro(2.5)octane-4,8-dione
Basic information
- CAS
5617-70-9- Standard SMILES
CC1(C)OC(=O)C2(CC2)C(=O)O1- InChIKey
AXJVPXNVESYGDT-UHFFFAOYSA-N- Molecular formula
- C8H10O4
- Average molar mass
- 170.16 g/mol
- Monoisotopic mass
- 170.0579088
Names & identifiers
- Preferred 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
- English name
- 6,6-Dimethyl-5,7-dioxaspiro[2.5]octane-4,8-dione
- Molecular formula
- C8H10O4
- Molecular weight
- 170.16
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
5617-70-9- PubChem CID
- 79720
- DTXSID
DTXSID40204702- EC Number
- 227-044-5
- Nikkaji
- J225.057H
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Melting point
- 63 · 63-65 °C(lit.)
- Boiling point
- 396.8 · 396.8±35.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMF: soluble(lit.)
- form
- Solid
- color
- 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 DataBase Reference
- 5617 · 5617-70-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2932209090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Applications
Uses6,6-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).
Upstream & downstream products
Downstream products
Related reactions
81 records
Compound notes
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