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126-81-8 molecular structure
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5,5-dimethylcyclohexane-1,3-dione

ChemBase ID: 91841
Molecular Formular: C8H12O2
Molecular Mass: 140.17968
Monoisotopic Mass: 140.08372962
SMILES and InChIs

SMILES:
O=C1CC(=O)CC(C1)(C)C
Canonical SMILES:
O=C1CC(=O)CC(C1)(C)C
InChI:
InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3
InChIKey:
BADXJIPKFRBFOT-UHFFFAOYSA-N

Cite this record

CBID:91841 http://www.chembase.cn/molecule-91841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,5-dimethylcyclohexane-1,3-dione
IUPAC Traditional name
medon
Synonyms
Dimedone
Methone
5,5-Dimethylcyclohexane-1,3-dione 98%
5,5-Dimethyl-1,3-cyclohexanedione
DIMEDONE
5,5-Dimethyl-1,3-cyclohexanedione
5,5-dimethylcyclohexane-1,3-dione
Cyclomethone
Dimethyldihydroresorcinol
Dimedone
双甲酮
醛试剂
5,5-二甲基-1,3-环己二酮
双甲酮
CAS Number
126-81-8
EC Number
204-804-4
MDL Number
MFCD00001588
Beilstein Number
471489
Merck Index
143242
PubChem SID
24893475
162078539
24864009
PubChem CID
31358
Chemspider ID
29091
Wikipedia Title
Dimedone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.504177  H Acceptors
H Donor LogD (pH = 5.5) 1.4036998 
LogD (pH = 7.4) 1.156143  Log P 1.4079771 
Molar Refractivity 37.9643 cm3 Polarizability 14.890126 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Yellow crystals expand Show data source
Melting Point
142-151°C expand Show data source
146-148 °C(lit.) expand Show data source
146-150°C expand Show data source
146-151°C expand Show data source
147–150 °C (decomposes) expand Show data source
Boiling Point
164-166°C expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Irritant/Light Sensitive expand Show data source
RTECS
GV0345000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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German water hazard class
2 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% expand Show data source
≥99.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
for HPLC derivatization expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Quality
for the determination of aldehyde formaldehyde expand Show data source
Linear Formula
(CH3)2C6H6(=O)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D153303 external link
Application
Part of furannulation strategy for the synthesis of naturally occurring fused 3-methylfurans.1
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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  • • Classical reagent for the identification and isolation of aldehydes: J. Org. Chem., 11, 95 (1946).
  • • A comparative study has shown that CAN is superior to Mn(OAc)3 for this type of reaction: J. Chem. Soc., Perkin 1, 1487 (1996).
  • • For conditions leading to exclusive 2-monomethylation, see: Synth. Commun., 3, 347 (1973). For direct nitration at the 2-position, see review on ɑ-nitroketones: Synthesis, 261 (1980).
  • • Undergoes an example of an oxidative addition of 1,3-dicarbonyl compounds, mediated by CAN (Cerium(IV) ammonium nitrate, A12882), to give an alkene, e.g. with 2-methyl-2-pentene, the product is a fused dihydrofuran derivative: J. Chem. Soc., Perkin 1, 187 (1995):
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PATENTS

PATENTS

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INTERNET

INTERNET

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