Mixture of compounds

MarvinSketch 5.3.4
IJChem 5.3.4 - build 100615
Windows XP SP3

Greetings,

  I use ChemAxon products to generate an online catalog (www.synquestlabs.com).  We are like Sigma-Aldrich but for fluorinated chemicals.  Some of our products are mixtures.  For instance, we sell a mixture of (1-Methoxy)nonafluoro-n-butane and (1-Methoxy)nonafluoro-iso-butane.  If I draw both structures and try to group them together, IJChem sums the atoms present and gives twice the MW and double all the elements in the MF.  Is there a way to draw a mixture but not have it sum the parts.  Or a way to designate one component as ~30% and the other ~70% to maintain the correct MF and MW.

  I will also have similar issues for other products that aren't mixtures of analogous materials.  For instance N,N-Diethyltrimethylsilylamine in perfluorooctane/1,3-bis(trifluoromethyl)benzene.

  Any assistance you can provide with this issue will be most appreciated.

Thanks!
Chris

Hi,

It cannot be solved using Marvin alone; if there are two structures in the record, the MW will be the sum of their MWs. You should use JChem, and create a database where you handle the mixtures: You have to store the structures of the components separately, and a reference record for the mixture storing the ratio of the components. There are different ways to do this. Based on this relational data you can calculate the MW of the mixture (in your example this will be the same as that of the components).

Actually, this is typically a registration system issue, so if you don't want to deal with the design of the database and so on, you can use a product from one of our VARs.

Best regards,

Akos