Dimedone
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Basic information
- CAS
126-81-8- Standard SMILES
CC1(C)CC(=O)CC(=O)C1- InChIKey
BADXJIPKFRBFOT-UHFFFAOYSA-N- Molecular formula
- C8H12O2
- Average molar mass
- 140.18 g/mol
- Monoisotopic mass
- 140.08372962
Names & identifiers
- Preferred name
- Dimedone
- IUPAC
- 5,5-dimethylcyclohexane-1,3-dione
- English name
- Dimedone
- Molecular formula
- C8H12O2
- Molecular weight
- 140.18
Names & synonyms
Dimedone126-81-85,5-DIMETHYL-1,3-CYCLOHEXANEDIONEMethoneCyclomethoneMedonDimedon1,3-Cyclohexanedione, 5,5-dimethyl-Methon1,1-Dimethyl-3,5-diketocyclohexane1,1-Dimethyl-3,5-cyclohexanedioneLU 274
Show more names
5,5-DIMETHYL-CYCLOHEXANE-1,3-DIONE5,5-Dimethyl-1,3-cyclohexadionelu274
B2B5DSX2FCNSC-14984DTXSID8021987RefChem:134141DTXCID101987204-804-45,5-Dimethylcyclohexane-1,3-dione5,5-Dimethyldihydroresorcinol
Database identifiers
- CAS
126-81-8- PubChem CID
- 31358
- DTXSID
DTXSID8021987- UNII
- B2B5DSX2FC
- EC Number
- 204-804-4
- Nikkaji
- J2.014A
Properties
Computed structural propertiesFilling in
- XLogP
- 0.8
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 162
Experimental & physicochemical properties
Vapor Pressure0.06 [mmHg]
Physical DescriptionSolid; [Merck Index] White crystalline powder; [Alfa Aesar MSDS]
Kovats Retention Index
1101
1176
Physicochemical properties
- Melting point
- 146 · 146-148 °C (lit.)
- Boiling point
- 216.69 °C · 216.69°C (rough estimate)
- Density
- 1.0373 · 1.0373 (rough estimate)
- refractive index
- 1.4787 · 1.4787 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- 4.01 g/l · 4.01g/l
- pka
- 4.8 · 4.8(at 25℃)
- form
- Liquid
- color
- Clear colorless to yellow
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 70% (7 of 10) of all reports.
Warning
H315 (30%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (30%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (30%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 10 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 7 of 10 reports by companies.；There are 3 notifications provided by 3 of 10 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: 1,3-Cyclohexanedione, 5,5-dimethyl-
Status: Active Update: 21-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5719
1,3-Cyclohexanedione, 5,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See o-Methylcyclohexanone.
Chemistry & industry
Uses & manufacturing
UsesUsed to identify aldehydes; [Merck Index]
General Manufacturing Information1,3-Cyclohexanedione, 5,5-dimethyl-: ACTIVE
Applications
UsesPart of furannulation strategy for the synthesis of naturally occurring fused 3-methylfurans.1
UsesUsed in the synthesis of fused 3-methylfurans via furannulation.
UsesReagent used in synthesis of fused 3-methylfuransDimedone is used in organic chemistry to identify the presence of aldehyde group. It is also used as a catalyst in the formation of transition-metal complexes. Further, it is also employed in colorimetry, crystallography, luminescence and spectrophotometric analysis. In addition to this, it is used in the synthesis of naturally occurring fused 3-methylfurans.
UsesA mentha compound showing antimicrobial properties against common bacteria in the food industry such as E.coli and P.aeruginosa as well as strains of yeast.
General Description5,5-dimethyl-1,3-cyclohexanedione (Dimedone) is basically a highly sensitive and very specific reagent used for the determination of aldehydes. It is highly advantageous as it is environment friendly, give high yields and is a simple workup procedure.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
187 records
Compound notes
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