CAS 542-28-9

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Also known as: 542-28-9, Tetrahydro-2h-pyran-2-one, 5-valerolactone, Oxan-2-one, 2h-pyran-2-one, tetrahydro-, Tetrahydropyran-2-one

Molecular Formula

C₅H₈O₂

Molecular Weight

100.12 g/mol

InChI Key

OZJPLYNZGCXSJM-UHFFFAOYSA-N

FDA UNII

14V1X9149L

delta-valerolactone is a natural product found in Aspalathus linearis and Clerodendrum mandarinorum with data available.

1 2D Structure

CAS 542-28-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

oxan-2-one

2.1.2 InChI

InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2

2.1.3 InChI Key

OZJPLYNZGCXSJM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCOC(=O)C1

2.2 Other Identifiers

2.2.1 UNII

14V1X9149L

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Delta-valerothiolactone

2.3.2 Depositor-Supplied Synonyms

1. 542-28-9

2. Tetrahydro-2h-pyran-2-one

3. 5-valerolactone

4. Oxan-2-one

5. 2h-pyran-2-one, Tetrahydro-

6. Tetrahydropyran-2-one

7. Valerolactone

8. Tetrahydro-2-pyranone

9. .delta.-valerolactone

10. .delta.-valeryllactone

11. Tetrahydro-pyran-2-one

12. 1-oxacyclohexan-2-one

13. Nsc 6247

14. 26354-94-9

15. Chembl452383

16. Chebi:16545

17. Nsc-6247

18. Mfcd00006645

19. 14v1x9149l

20. Penta-1,5-lactone

21. D-valerolactone

22. Delta-valeryllactone

23. Poly-delta-valerolactone

24. Cyclopentanolide

25. O-valerolactone

26. O-valeryllactone

27. 5-pentanolide

28. Unii-14v1x9149l

29. Pentan-5-olide

30. Delta Valerolactone

31. 2-oxotetrahydropyran

32. Delta-valerolactotie

33. Einecs 208-807-1

34. Tetrahydro-2-pyrone

35. Delta -valerolactone

36. .delta.-pentalactone

37. Tetrahydro-4h-pyranone

38. Ai3-25024

39. Pentanoic Acid, 5-hydroxy-, Delta-lactone

40. Valeric Acid, Delta-hydroxy-, Delta-lactone

41. Wln: T6ovtj

42. Tetrahydro-2h-2-pyranone

43. Poly-.delta.-valerolactone

44. Ec 208-807-1

45. Dsstox_cid_24438

46. Dsstox_rid_80228

47. Dsstox_gsid_44438

48. Schembl37722

49. Valeric Acid, .delta.-lactone

50. Dtxsid6044438

51. Pentanoic Acid, .delta.-lactone

52. Nsc6247

53. Delta-valerolactone [inci]

54. Nsc65442

55. Str08736

56. Zinc6661193

57. Delta-valerolactone, Technical Grade

58. Tox21_302166

59. Bdbm50360797

60. Nsc 65442

61. Nsc-65442

62. S3099

63. Akos009158729

64. Cs-w013713

65. Hy-w012997

66. 5-hydroxypentanoic Acid .delta.-lactone

67. Ncgc00255756-01

68. Cas-542-28-9

69. Sy018264

70. Db-050659

71. Ft-0624505

72. V0039

73. Pentanoic Acid, 5-hydroxy-, .delta.-lactone

74. C02240

75. (difluoro-trimethylsilanyl-methyl)-phosphonicacid

76. Q903610

77. Valeric Acid, .delta.-hydroxy-, .delta.-lactone

78. W-105654

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₅H₈O₂
Molecular Weight	100.12 g/mol
XLogP3	-0.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	100.052429494 g/mol
Monoisotopic Mass	100.052429494 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	78.1
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

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