1,4-Cyclohexanedione - CAS 637-88-7

Catalog:	BB032274
Product Name:	1,4-Cyclohexanedione
CAS:	637-88-7
Synonyms:	cyclohexane-1,4-dione

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	cyclohexane-1,4-dione
Description:	1,4-Cyclohexanedione (CAS# 637-88-7) is a versatile building block in the synthesis of more complex compounds. This intermediate can be hydrolysed and decarboxylated to afford the desired dione.
Molecular Weight:	112.13
Molecular Formula:	C6H8O2
Canonical SMILES:	C1CC(=O)CCC1=O
InChI:	InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
InChI Key:	DCZFGQYXRKMVFG-UHFFFAOYSA-N
Boiling Point:	112 °C (19.5026 mmHg)
Melting Point:	76-80 °C
Purity:	95 %
Density:	1.127 g/cm³
Appearance:	Yellow to beige crystalline powder
Storage:	Refrigerator (+4 °C)
MDL:	MFCD00001606
LogP:	0.69860

Publication Number	Title	Priority Date
CN-113461692-A	Synthetic method of indolocarbazole derivative and preparation method of long-afterglow material of indolocarbazole derivative	20210531
CN-113262816-A	Catalytic system and method for synthesizing benzo [1,2-b:4,5-b ] dibenzofuran by using same	20210528
JP-6877665-B1	Antiviral agent composition and antiviral fabric, antiviral polyurethane sheet and antiviral polyvinyl chloride sheet treated with the composition.	20210208
CN-112645806-A	Purification method of 1,4-cyclohexanedione	20201224
CN-112679329-A	Continuous production process of 1,4-cyclohexanedione	20201224

PMID	Publication Date	Title	Journal
21615110	20110623	Are uncatalyzed bromate oscillators truly gas-free?	The journal of physical chemistry. A
22072872	20110101	Rehydrated sterically stabilized phospholipid nanomicelles of budesonide for nebulization: physicochemical characterization and in vitro, in vivo evaluations	International journal of nanomedicine
19799406	20091105	Aminodifluorosulfinium tetrafluoroborate salts as stable and crystalline deoxofluorinating reagents	Organic letters
21582842	20090613	3,3,12,12-Tetra-methyl-1,5,10,14-tetra-oxa-dispiro-[5.2.5.2]hexa-deca-ne	Acta crystallographica. Section E, Structure reports online
19133733	20090205	Numerical investigation of photochemical behavior in bromate-1,4-cyclohexanedione reactions	The journal of physical chemistry. A

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	98.5
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:	-0.6