CAS 607-81-8

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1 End Use APIs
7 Related Intermediates

Chemistry

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Also known as: 607-81-8, Diethyl 2-benzylmalonate, Diethyl 2-benzylpropanedioate, Benzylmalonic acid diethyl ester, Propanedioic acid, (phenylmethyl)-, diethyl ester, Malonic acid, benzyl-, diethyl ester

Molecular Formula

C₁₄H₁₈O₄

Molecular Weight

250.29 g/mol

InChI Key

ICZLTZWATFXDLP-UHFFFAOYSA-N

FDA UNII

40Y0X0XN6P

1 2D Structure

CAS 607-81-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl 2-benzylpropanedioate

2.1.2 InChI

InChI=1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3

2.1.3 InChI Key

ICZLTZWATFXDLP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC

2.2 Other Identifiers

2.2.1 UNII

40Y0X0XN6P

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 607-81-8

2. Diethyl 2-benzylmalonate

3. Diethyl 2-benzylpropanedioate

4. Benzylmalonic Acid Diethyl Ester

5. Propanedioic Acid, (phenylmethyl)-, Diethyl Ester

6. Malonic Acid, Benzyl-, Diethyl Ester

7. Malonic Acid, 2-benzyl-, Diethyl Ester

8. Diethyl Benzyl Malonate

9. Diethyl Benzylpropanedioate

10. 40y0x0xn6p

11. Propanedioic Acid, 2-(phenylmethyl)-, 1,3-diethyl Ester

12. 2-benzylmalonic Acid Diethyl Ester

13. Nsc-8720

14. Nsc-41169

15. Nsc631631

16. Nsc-631631

17. Nsc 8720

18. Einecs 210-142-7

19. Nsc 41169

20. Unii-40y0x0xn6p

21. Ai3-01359

22. Diethyl (phenylmethyl)propanedioate

23. Mfcd00009166

24. Diethyl 2-benzylmalonate #

25. Diethyl Benzylmalonate, 98%

26. Schembl165382

27. Dtxsid4022078

28. Nsc8720

29. 2-benzyl-malonic Acid Diethyl Ester

30. Nsc41169

31. Zinc1648200

32. Stl264259

33. Benzyl-propanedioic Acid Diethyl Ester

34. Akos000120927

35. Cs-w020389

36. Ds-14643

37. Am20040831

38. B0423

39. Ft-0622854

40. 1,1-bis(ethoxycarbonyl)-2-phenylethane

41. A24548

42. O11719

43. (phenylmethyl)propanedioic Acid Diethyl Ester

44. Q-101294

45. Q27258358

46. F0001-1589

47. (phenylmethyl)-propanedioicacidiethylester;diethyl 2-benzylmalonate

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₈O₄
Molecular Weight	250.29 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	250.12050905 g/mol
Monoisotopic Mass	250.12050905 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	251
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