CAS 501-52-0

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Chemistry

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Also known as: Hydrocinnamic acid, 3-phenylpropanoic acid, 501-52-0, Benzenepropanoic acid, Benzylacetic acid, Dihydrocinnamic acid

Molecular Formula

C₉H₁₀O₂

Molecular Weight

150.17 g/mol

InChI Key

XMIIGOLPHOKFCH-UHFFFAOYSA-N

FDA UNII

5Q445IN5CU

3-phenylpropionic acid is a natural product found in Aloe africana, Hoya coronaria, and other organisms with data available.

1 2D Structure

CAS 501-52-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-phenylpropanoic acid

2.1.2 InChI

InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

2.1.3 InChI Key

XMIIGOLPHOKFCH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

5Q445IN5CU

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-phenyl Propionic Acid

2. 3-phenylpropanoic Acid

3. 3-phenylpropionate

4. 3-phenylpropionic Acid, Sodium Salt

5. Beta-phenylpropionate

6. Dihydrocinnamic Acid

7. Hydrocinnamic Acid

2.3.2 Depositor-Supplied Synonyms

1. Hydrocinnamic Acid

2. 3-phenylpropanoic Acid

3. 501-52-0

4. Benzenepropanoic Acid

5. Benzylacetic Acid

6. Dihydrocinnamic Acid

7. Benzenepropionic Acid

8. 3-phenyl Propionic Acid

9. Phenylpropanoic Acid

10. 3-phenyl-propionic Acid

11. Phenylpropanoate

12. Beta-phenylpropionic Acid

13. Phenylpropionic Acid

14. Phenyl Propionic Acid

15. Fema No. 2889

16. Nsc 9272

17. Mfcd00002771

18. 3-phenyl-n-propionic Acid

19. Chembl851

20. .beta.-phenylpropanoic Acid

21. .beta.-phenylpropionic Acid

22. 5q445in5cu

23. Chebi:28631

24. Hydrocinnamate

25. Nsc-9272

26. 3pp

27. Hydrocinnamic Acid (3-phenylpropanoic Acid)

28. 3-phenylpropionic Acid3-phenyl-propionic Acid

29. Hci

30. 3-phenylpropionic Acid;3-phenylpropanoic Acid;3-phenyl-n-propionic Acid

31. Beta-phenylpropionate

32. 3-phenylpropionicacid

33. Ccris 3199

34. 3-phenyl Propanoic Acid

35. Einecs 207-924-5

36. Brn 0907515

37. Unii-5q445in5cu

38. Hydrozimtsaeure

39. Dihydrocinnamate

40. Hydrocinnamicacid

41. Ai3-00892

42. Benzenepropionate

43. Hyrocinnamic Acid

44. B-phenylpropionate

45. W-phenylpropanoate

46. 1ahx

47. 1tog

48. 1toi

49. 1toj

50. 3-phenylpropionsaeure

51. Omega-phenylpropanoate

52. 3-phenylproionic Acid

53. B-phenylpropionic Acid

54. W-phenylpropanoic Acid

55. 3-phenyl-n-propionate

56. Beta-phenylpropioic Acid

57. 3-phenyl-propanoic Acid

58. Omega-phenylpropanoic Acid

59. Hydrocinnamic Acid, 99%

60. Bmse000675

61. I(2)-phenylpropionic Acid

62. Schembl3419

63. Dsstox_cid_27064

64. Dsstox_rid_82080

65. Dsstox_gsid_47064

66. 4-09-00-01752 (beilstein Handbook Reference)

67. Hydrocinnamic Acid [mi]

68. Dtxsid2047064

69. Nsc9272

70. Zinc154564

71. 3-phenylpropionic Acid, 99%, Fg

72. Amy39410

73. Hy-y1088

74. 3pp; 3-phenylpropionic Acid

75. Tox21_302329

76. Bbl011572

77. Bdbm50304072

78. S6254

79. Stk286011

80. 3-phenylpropionic Acid [fhfi]

81. Akos000119624

82. Bs-3829

83. Cs-w019781

84. Db02024

85. Hydrocinnamic Acid, Analytical Standard

86. Ncgc00256189-01

87. Bp-21020

88. Cas-501-52-0

89. Sy001654

90. Db-014319

91. Ft-0616346

92. H0183

93. 3-phenylpropanoic Acid;3-phenylpropionic Acid

94. C05629

95. A851541

96. Q4358522

97. W-105981

98. Z57127332

99. F2191-0065

100. E76d1f9d-cbb1-4b91-8949-75b4f6f4c481

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₀O₂
Molecular Weight	150.17 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	150.068079557 g/mol
Monoisotopic Mass	150.068079557 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	126
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