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1,4-Cyclohexanedione

CAT: 0804-HY-W010554Size: 100 gDry Ice: NoHazardous: No
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CAT#:0804-HY-W010554Size:100 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
1,4-Cyclohexanedione is a drug intermediate. 1,4-Cyclohexanedione is an accepted substrate of EryKR1 domain which takes on a certain biocatalyst activity and stereospecificity[1].
CAS Number
637-88-7
UNSPSC
12352200
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Type
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/1-4-cyclohexanedione.html
Purity
99.98
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C1CCC(CC1)=O
Molecular Formula
C6H8O2
Molecular Weight
112.13
Precautions
H302, H315, H319, H335
References & Citations
[1]Li LL, Lu ZS, Hu Y, Shen H. Carbonyl reduction of cyclohexanone derivatives catalyzed by recombinant strain Escherichia coli BL21 (pET-eryKR1) 2. Advanced Materials Research. 2012 Feb 7;396:1430-5.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Biochemical Assay Reagents
Clinical Information
No Development Reported

Chemical Information

1,4-Cyclohexanedione

Cyclohexane-1,4-dione is a cyclohexanedione with oxo substituents at positions 1 and 4.

CAS Number637-88-7
PubChem CID12511
IUPAC Namecyclohexane-1,4-dione
Molecular FormulaC6H8O2
Molecular Weight112.13
XLogP-0.6
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity98
SMILES
C1CC(=O)CCC1=O
InChI
InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
InChIKey
DCZFGQYXRKMVFG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,4-Cyclohexanedione
CAS: 637-88-7
CID: 12511
Formula: C6H8O2
MW: 112.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight112.13
XLogP3-0.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass112.052429494
Monoisotopic Mass112.052429494
Topological Polar Surface Area34.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity98.5
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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