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CHEMISTRY
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FINISHED DOSAGE FORMULATIONS

1 FDF Dossiers, 1 Europe

1 FDF Dossiers
1 Europe

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Chemistry

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Also known as: 6-methylheptyl acrylate, 29590-42-9, 6-methylheptyl prop-2-enoate, Iso-octyl acrylate, 2-propenoic acid, isooctyl ester, 54774-91-3

Molecular Formula

C₁₁H₂₀O₂

Molecular Weight

184.27 g/mol

InChI Key

DXPPIEDUBFUSEZ-UHFFFAOYSA-N

FDA UNII

GU1V16S82F

1 2D Structure

Isooctyl Acrylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-methylheptyl prop-2-enoate

2.1.2 InChI

InChI=1S/C11H20O2/c1-4-11(12)13-9-7-5-6-8-10(2)3/h4,10H,1,5-9H2,2-3H3

2.1.3 InChI Key

DXPPIEDUBFUSEZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CCCCCOC(=O)C=C

2.2 Other Identifiers

2.2.1 UNII

GU1V16S82F

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ioa

2.3.2 Depositor-Supplied Synonyms

1. 6-methylheptyl Acrylate

2. 29590-42-9

3. 6-methylheptyl Prop-2-enoate

4. Iso-octyl Acrylate

5. 2-propenoic Acid, Isooctyl Ester

6. 54774-91-3

7. Isooctylacrylate

8. Isooctyl Acrylate Monomer

9. Acrylic Acid, Isooctyl Ester

10. 2-propenoic Acid, 6-methylheptyl Ester

11. Gu1v16s82f

12. Dsstox_cid_7955

13. Dsstox_rid_78622

14. Dsstox_gsid_27955

15. Cas-29590-42-9

16. Ccris 4352

17. 6-methylheptylacrylate

18. Einecs 249-707-8

19. Unii-gu1v16s82f

20. Ai3-28217

21. 6-methylheptyl Acrylate #

22. Ec 249-707-8

23. 6-methylheptyl 2-propenoate

24. Schembl25950

25. Isooctyl Acrylate [ii]

26. Chembl1877930

27. Dtxsid00274047

28. Zinc2571995

29. Tox21_202346

30. Tox21_300399

31. Mfcd00080602

32. 2-propenoic Acid 6-methylheptyl Ester

33. Akos015907784

34. Ncgc00164180-01

35. Ncgc00164180-02

36. Ncgc00164180-03

37. Ncgc00254483-01

38. Ncgc00259895-01

39. Bs-47595

40. Ft-0653945

41. F76157

42. A819971

43. J-017576

44. J-521558

45. Q27279281

46. Isooctyl Acrylate, Contains 75-125 Ppm Monomethyl Ether Hydroquinone As Inhibitor, >90%

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₂₀O₂
Molecular Weight	184.27 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	184.146329876 g/mol
Monoisotopic Mass	184.146329876 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	150
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1