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504-02-9 molecular structure
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cyclohexane-1,3-dione

ChemBase ID: 69541
Molecular Formular: C6H8O2
Molecular Mass: 112.12652
Monoisotopic Mass: 112.0524295
SMILES and InChIs

SMILES:
C1(=O)CC(=O)CCC1
Canonical SMILES:
O=C1CCCC(=O)C1
InChI:
InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
InChIKey:
HJSLFCCWAKVHIW-UHFFFAOYSA-N

Cite this record

CBID:69541 http://www.chembase.cn/molecule-69541.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohexane-1,3-dione
IUPAC Traditional name
1,3 cyclohexanedione
Synonyms
1,3-Cyclohexanedione
1,3-Cyclohexandione
Dihydro-1,3-benzenediol
Hydroresorcinol
NSC 57477
1,3-Cyclohexanedione
Dihydroresorcinol
1,3-Dioxocyclohexane
Cyclohexane-1,3-dione
二氢间苯二酚
1,3-环己二酮
CAS Number
504-02-9
EC Number
207-980-0
MDL Number
MFCD00001585
Beilstein Number
385888
Merck Index
143178
PubChem SID
24857477
24892301
162035267
PubChem CID
10434

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.145196  H Acceptors
H Donor LogD (pH = 5.5) 0.8199296 
LogD (pH = 7.4) 0.7491514  Log P 0.82091093 
Molar Refractivity 28.9406 cm3 Polarizability 11.225105 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
101-105 °C(lit.) expand Show data source
101-105°C expand Show data source
101-105°C expand Show data source
103-105°C expand Show data source
Density
1.1 expand Show data source
1.100 expand Show data source
Fluorescence
λex 375 nm; λem 458 nm in H2O (after derivatization of aldehydes) expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... ACHE(43), BCHE(590), CES1(1066) expand Show data source
Purity
~97% expand Show data source
≥97.0% (T) expand Show data source
95+% expand Show data source
97% expand Show data source
97+%, may cont. up to 1% NaCl expand Show data source
99% expand Show data source
TECH expand Show data source
Grade
for fluorescence expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Ignition Residue
~0.5% expand Show data source
Contains
1-3% sodium chloride as stabilizer expand Show data source
Linear Formula
C6H8(=O)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02150744 external link
Purity: ~97%
Contains 3% NaCl as stabilizer.
Reagent for fluorometric determination of aliphatic aldehydes.
Apollo Scientific Ltd - OR28703 external link
Stabilised with 1-3% sodium chloride
Sigma Aldrich - C101605 external link
Application
Used to prepare 2-substituted adducts, which are important intermediates for the synthesis of spirocyclopentanols,1 oxathioles,2 and triquinanes.3
Packaging
5, 100, 500 g in glass bottle
Toronto Research Chemicals - C987890 external link
Nitisinone intermediate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Alqasoumi, S., et al.: Eur. J. Med. Chem., 45, 1849 (2010)
  • • For procedures for the conversion to the mono- and bis-silyl enol ethers, using HMDS/imidazole and LDA/TMS chloride respectively, see: Synthesis, 431 (1977).
  • • Reacts with primary amines to give ?-amino enones, which can be aromatized to m-amino-phenols by oxidation with Hg(OAc)2: Synthesis, 471 (1982).
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PATENTS

PATENTS

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INTERNET

INTERNET

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