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Methyl Acrylate has linear formula, molecular weight, density, and boiling point are C_4H_6O_2, 0.0861 kg/mol, 950 kg/m³, and 353 K respectively. I want to know the atomic positions for Methyl Acrylate. Does anyone know from where can I get it?

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  • $\begingroup$ Chances for a .cif about the pure compound are low because of the low melting point (Wikipedia reports $\pu{-74 ^\circ{}C}$, reference) -- which is much more important to establish a model to describe a crystal structure in a .cif, than a boiling point of a compound. And 2), though XRD (especially on compounds of light organic) molecules can benefit from recording data at lowered sample temperature, there are not many groups crystallizing at these conditions and transfer the sample to the the machine maintaining the low temp. $\endgroup$
    – Buttonwood
    Jul 20, 2023 at 19:08
  • $\begingroup$ It tends to polymerize (keyword super glue), so you would need someone to crystallize it right in a capillary already mounted on the diffractometer by a stream of nitrogen gas (possible, though not a routine technique). $\endgroup$
    – Buttonwood
    Jul 20, 2023 at 19:10

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See ChemSpider and click on 3D, which will allow you to get the structure. And it is available within the Cambridge Database within e.g. entry TORTUQ.

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    $\begingroup$ There is a bemol with TORTUQ: not only the molecules of methyl acrylate are present, so the intermolecular interactions and packing leading to the conformation the model displays can be a different one vs. pure methyl acrylate. It still were worth to complement the query e.g. in the COD. And chemspider claims there are about 10k of entries from the CSD file (reference) - this is very little of the set with more than a million entries. Perhaps it is computed by a force field? $\endgroup$
    – Buttonwood
    Jul 20, 2023 at 19:14
  • $\begingroup$ Yes, there seems to be no crystal structure of methyl acrylate alone. The TORTUQ entry at least has a well-resolved structure for it. Better something than nothing. The crystal structure is definitely a crystal structure, see the corresponding paper in Cryst. Growth Des., pubs.acs.org/doi/10.1021/cg800658t $\endgroup$
    – MSwart
    Jul 21, 2023 at 20:51
  • $\begingroup$ Thanks. If they start to polymerize (for example as a linear chain), how it's structure look like? @MSwart $\endgroup$
    – Sak
    Aug 30, 2023 at 19:40
  • $\begingroup$ Don't know, please check the CCDC database for a possible structure $\endgroup$
    – MSwart
    Aug 31, 2023 at 21:17

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