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Cyclohexanone D6

CAT: 1459-CS-T-51433Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1459-CS-T-51433Size:1 Each
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Description
Cyclohexanone D6 is listed under Deuterated Reagents and is intended for analytical research, quality control and pharmaceutical reference standard applications. It is associated with Ketone. The product is supplied by Clearsynth under CAT No. CS-T-51433. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
A labelled intermediate in the synthesis of CCNU, an effective antitumor agent.
CAS Number
54513-99-4
Synonyms
Cyclohexanone D6
Molecular Formula
C 6 H 4 D 6 O
Molecular Weight
104.18
Additionnal Information
Cyclohexanone D6 is supplied with detailed characterization data compliant with regulatory guideline. Cyclohexanone D6 can be used for analytical method development, method validation (AMV), Quality Control (QC) application for Abbreviated New Drug Application (ANDA), or during commercial production of Ketone.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
A labelled intermediate in the synthesis of CCNU, an effective antitumor agent.
HSN Code
38229010
Hazard Compound
Refer MSDS for complete information.

Chemical Information

(3,3,4,4,5,5-~2~H_6_)Cyclohexanone
CAS Number54513-99-4
PubChem CID12998644
IUPAC Name3,3,4,4,5,5-hexadeuteriocyclohexan-1-one
Molecular FormulaC6H10O
Molecular Weight104.18
XLogP0.8
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count7
Formal Charge0
Complexity68
SMILES
[2H]C1(CC(=O)CC(C1([2H])[2H])([2H])[2H])[2H]
InChI
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2/i1D2,2D2,3D2
InChIKey
JHIVVAPYMSGYDF-NMFSSPJFSA-N
Chemical Structure
2D Structure
2D structure of (3,3,4,4,5,5-~2~H_6_)Cyclohexanone
CAS: 54513-99-4
CID: 12998644
Formula: C6H10O
MW: 104.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight104.18
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass104.110825414
Monoisotopic Mass104.110825414
Topological Polar Surface Area17.1 Ų
Heavy Atom Count7
Formal Charge0
Complexity68.2
Isotope Atom Count6
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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