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Polymer Search Tips and Examples

Extended Structure Based Access

In response to users' requests to have more structure-based access to registered chemical substances, we have upgraded the registration of certain manual registrations to registrations with structures. These manual registrations have systematic nomenclature describing a structure, yet because of a certain indefiniteness of structure, we have been unable to provide a structure representation in the past. Now, structure conventions will be used that will allow structure-based access for these registrations. The manual registrations affected are described below. The conversion of these registrations to structure-based registrations will be occurring over a period of time as we gradually process the backfile.

 

I. Polymer Esters and Ethers

Polymer esters and certain polymer ethers that have been registered as manual registrations will be upgraded to registrations with structures. The primary importance of this for the user will be improved searchability. Upgrading of these manual registrations (searchable until now only by nomenclature terms) will add the following search capabilities:

  • Component Registry Number (CRN) searching
  • Molecular formula searching
  • Substructure searching
  • Polymer Class Term (PCT) searching on actual polymer classes instead of "Manual registration"

The upgraded registrations will have the ester- or ether-forming agent standardized to the free acid or alcohol form. These will be dot-disconnected from the base polymer in the molecular formula. Some examples of this change are attached with the new search capabilities in the upgraded registrations appearing in boldface.

There are an estimated 15-20,000 such manual registrations to be upgraded. Since this work will be occurring over a period of time, comprehensive searches during the transition period should include nomenclature terms for the manual registrations not yet upgraded. An initial backfile conversion effort will result in approximately 3000 manual Registry Numbers being upgraded to registrations with structures.

Some of the polymer types to be upgraded include the following:

  • Monomer-based polymer esters and ethers
    • Alkylene oxide homo- and copolymer esters and ethers
    • Acrylic polymer esters [for example, poly(acrylic acid) methyl ester]
    • Caprolactone homopolymer esters
    • Epoxy resin esters
  • Structural repeating unit (SRU) esters and ethers
    • Polyalkylene glycol SRU esters and ethers (with an indefinite number of ester or ether groups)
  • Natural polymer esters and ethers
    • Cellulose esters and ethers
    • Polysaccharide esters and ethers
    • Polynucleotide esters

II. Nonpolymeric Esters with Unknown Positions and Numbers of Ester Groups

These manual registrations (estimated to be around 9000) will be upgraded with structures using a structure representation similar to that described above for the polymer esters and ethers. The structure representation for the nonpolymeric indefinite-ratio esters will then be similar to that currently used for nonpolymeric esters with a known number of ester groups but unknown esterification sites (for example, diethyl citrate, RN 32074-56-9).


Polymer Ester Example

Previous Registration (Manual)

 RN 71714-39-1 REGISTRY
 CN Furan, tetrahydro-, homopolymer, diacetate (9CI) (CA INDEX NAME)
 MF Unspecified
 CI PMS, MAN
 PCT Manual registration
 LC STN Files: CA, IFICDB, IFIPAT, IFIUDB, USPATFULL

 STRUCTURE DIAGRAM IS NOT AVAILABLE

 4 REFERENCES IN FILE CA (1967 TO DATE)

Upgraded Registration

 RN 71714-39-1 REGISTRY
 CN Furan, tetrahydro-, homopolymer, diacetate (9CI) (CA INDEX NAME)
 MF (C4H8O)x.2C2H4O2
 PCT Polyether, Polyether formed
 LC STN Files: CA, IFICDB, IFIPAT, IFIUDB, USPATFULL
 DES 8:GD,ESTER

 CM 1 CM 2

 CRN 64-19-7 CRN 24979-97-3
 CMF C2H4O2 CMF (C4H8O)x
 CCI PMS
 CH3COOH

 CM 3

 CRN 109-99-9
 CMF C4H8O


 4 REFERENCES IN FILE CA (1967 TO DATE)

Polymer Ether Example

Previous Registration (Manual)

 RN 9065-63-8 REGISTRY
 CN Oxirane, methyl-, polymer with oxirane, butyl ether

 OTHER NAMES:

 CN Ethylene oxide-propylene oxide polymer butyl ether
 MF Unspecified
 CI PMS, COM, MAN
 PCT Manual registration
 LC STN Files: CA, IFICDB, IFIPAT, IFIUDB, USPATFULL

 STRUCTURE DIAGRAM IS NOT AVAILABLE

 52 REFERENCES IN FILE CA (1967 TO DATE)
 7 REFERENCES TO NON-SPECIFIC DERIVATIVES IN FILE CA

Upgraded Registration

 RN 9065-63-8 REGISTRY
 CN Oxirane, methyl-, polymer with oxirane, butyl ether

 OTHER NAMES:

 CN Ethylene oxide-propylene oxide polymer butyl ether
 MF C4H10O.x(C3H6O.C2H4O)x
 CI COM
 PCT Polyether, Polyether formed
 LC STN Files: CA, IFICDB, IFIPAT, IFIUDB, USPATFULL
 DES 8:GD,ETHER

 CM 1

 CRN 71-36-3
 CMF C4H10O

 H3C-CH2-CH2-CH2-OH

 CM 2

 CRN 9003-11-6
 CMF (C3H6O.C2H4O)x
 CCI PMS

 CM 3

 CRN 75-56-9
 CMF C3H6O

 CM 4
 CRN 75-21-8
 CMF C2H4O

 52 REFERENCES IN FILE CA (1967 TO DATE)
 7 REFERENCES TO NON-SPECIFIC DERIVATIVES IN FILE CA

Nonpolymer Ester Example

Previous Registration (Manual)

 

 RN 55762-75-9 REGISTRY
 CN Butanedioic acid, dodecyl ester (9CI) (CA INDEX NAME)
 OTHER NAMES:
 CN Dodecyl succinate
 MF Unspecified
 CI MAN
 LC STN Files: CA

 STRUCTURE DIAGRAM IS NOT AVAILABLE


 1 REFERENCES IN FILE CA (1967 TO DATE)
 2 REFERENCES TO NON-SPECIFIC DERIVATIVES IN FILE CA


Upgraded Registration

 RN 55762-75-9 REGISTRY
 CN Butanedioic acid, dodecyl ester (9CI) (CA INDEX NAME)
 OTHER NAMES:
 CN Dodecyl succinate
 MF C12H26O.xC4H6O4
 LC STN Files: CA
 DES 8:GD,ESTER


 CM 1 CM 2

 CRN 112-53-8 CRN 110-15-6
 CMF C12H26O CMF C4H6O4

 HO-(CH2)11-Me HO2C-CH2-CH2-CO2H

 1 REFERENCES IN FILE CA (1967 TO DATE)
 2 REFERENCES TO NON-SPECIFIC DERIVATIVES IN FILE CA
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