1,2-Cyclohexanedione - CAS 765-87-7

Name: 1,2-Cyclohexanedione
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB035623
Product Name:	1,2-Cyclohexanedione
CAS:	765-87-7
Synonyms:	cyclohexane-1,2-dione

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Computed Properties

QC Data

IUPAC Name:	cyclohexane-1,2-dione
Description:	1,2-Cyclohexanedione have been used as a substrate to study enzyme cyclohexane-1,2-dione hydrolase as a new tool to degrade alicyclic compounds.
Molecular Weight:	112.13
Molecular Formula:	C6H8O2
Canonical SMILES:	C1CCC(=O)C(=O)C1
InChI:	InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2
InChI Key:	OILAIQUEIWYQPH-UHFFFAOYSA-N
Boiling Point:	193-195 °C
Melting Point:	35-38 °C
Purity:	98 %
Density:	1.118 g/cm³
Solubility:	2.679e+005 mg/L at 25 °C (est)
Appearance:	Yellow solid
Storage:	0-6 °C
MDL:	MFCD00001648
LogP:	0.69860

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[956439-56-8]C6H5N3O6
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[253429-30-0]C12H16BrFO3
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[2168559-63-3]C8H10ClNO2
2-(6-Methyl-2-pyridyl)acetic Acid Hydrochloride

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113354563-A	Method for preparing triketone compound by continuous flow	20210607
CN-113461692-A	Synthetic method of indolocarbazole derivative and preparation method of long-afterglow material of indolocarbazole derivative	20210531
CN-113214068-A	Photoinitiator based on cyclohexanedione-cyclic diene and synthesis method thereof	20210507
CN-113233967-A	Photoinitiator cyclohexanedione-cyclic diene diketone and synthesis method thereof	20210507
CN-113024506-A	Process for preparing 3-formyltetrahydrothiopyran compounds	20210318

PMID	Publication Date	Title	Journal
22830996	20120829	Base-catalyzed dehydration of 3-substituted benzene cis-1,2-dihydrodiols: stabilization of a cyclohexadienide anion intermediate by negative aromatic hyperconjugation	Journal of the American Chemical Society
22309255	20120401	Crystal structure of a ring-cleaving cyclohexane-1,2-dione hydrolase, a novel member of the thiamine diphosphate enzyme family	The FEBS journal
22124341	20120207	Three novel Bi(III) complexes with in situ generated anilate ligands: unusual oxidation of cyclohexanedione to dihydroxy benzoquinone	Dalton transactions (Cambridge, England : 2003)
22007598	20111216	Several generations of chemoenzymatic synthesis of oseltamivir (Tamiflu): evolution of strategy, quest for a process-quality synthesis, and evaluation of efficiency metrics	The Journal of organic chemistry
21639122	20110713	Mechanism of resistance to ACCase-inhibiting herbicides in wild oat (Avena fatua ) from Latin America	Journal of agricultural and food chemistry

Complexity:	111
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	112.052429494
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	112.052429494
Rotatable Bond Count:	0
Topological Polar Surface Area:	34.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1