CAS 90-27-7

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5 Suppliers, 5 End Use APIs, 8 Related Intermediates

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5 End Use APIs
8 Related Intermediates

Chemistry

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Also known as: 2-phenylbutanoic acid, 90-27-7, Alpha-ethylphenylacetic acid, Butyric acid, 2-phenyl-, Alpha-phenylbutyric acid, Benzeneacetic acid, .alpha.-ethyl-

Molecular Formula

C₁₀H₁₂O₂

Molecular Weight

164.20 g/mol

InChI Key

OFJWFSNDPCAWDK-UHFFFAOYSA-N

FDA UNII

S7S079H2C2

-phenylbutyric acid is a natural product found in Artemisia judaica, Opuntia ficus-indica, and other organisms with data available.

1 2D Structure

CAS 90-27-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-phenylbutanoic acid

2.1.2 InChI

InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)

2.1.3 InChI Key

OFJWFSNDPCAWDK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

S7S079H2C2

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-phenylbutanoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 2-phenylbutanoic Acid

2. 90-27-7

3. Alpha-ethylphenylacetic Acid

4. Butyric Acid, 2-phenyl-

5. Alpha-phenylbutyric Acid

6. Benzeneacetic Acid, .alpha.-ethyl-

7. Benzeneacetic Acid, Alpha-ethyl-

8. (+/-)-2-phenylbutyric Acid

9. Nsc 1860

10. 2-phenyl-butyric Acid

11. A-ethylphenylacetic Acid

12. Mfcd00002667

13. .alpha.-phenylbutyric Acid

14. (rs)-2-phenylbutanoic Acid

15. Alpha-ethyl-alpha-toluic Acid

16. (2rs)-2-phenylbutanoic Acid

17. Chebi:86545

18. Nsc1860

19. S7s079h2c2

20. Nsc-1860

21. .alpha.-toluic Acid, .alpha.-ethyl-

22. 2-phenylbutanoate

23. Alpha-phenyl Butyric Acid

24. 2-phenylbutanoicacid

25. 2-phenylburyric Acid

26. Alpha-toluic Acid, Alpha-ethyl-

27. 2-phenyl Butyric Acid

28. Einecs 201-982-5

29. Brn 0509876

30. 2-ethyl-2-phenylacetic Acid

31. Unii-s7s079h2c2

32. A-phenylbutyrate

33. Ai3-11228

34. 2-phenylbutyrate

35. A-ethyl-a-toluate

36. A-ethylphenylacetate

37. Alpha-phenylbutyrate

38. Phenyl Butanoic Acid

39. A-ethylbenzeneacetate

40. Primidone Impurity E

41. A-ethyl-a-toluic Acid

42. Alpha-ethylphenylacetate

43. Spectrum_001673

44. Alpha-ethylbenzeneacetate

45. Specplus_000897

46. A-ethylbenzeneacetic Acid

47. (rs)-2-phenylbutanoate

48. Alpha-ethyl-alpha-toluate

49. Spectrum2_000510

50. Spectrum3_001664

51. Spectrum4_000626

52. Spectrum5_001396

53. (+)2-phenylbutyric Acid

54. Bmse000617

55. A-phenylbutyric Acid

56. Cambridge Id 5132265

57. Schembl1715

58. Wln: Qvy2&r

59. .alpha.-phenyl Butyric Acid

60. Alpha-ethylbenzeneacetic Acid

61. 2-phenylbutyric Acid, 98%

62. Bspbio_003447

63. Kbiogr_001212

64. Kbioss_002153

65. 2-09-00-00356 (beilstein Handbook Reference)

66. Divk1c_006993

67. .alpha.-ethylphenylacetic Acid

68. Spbio_000439

69. .alpha.-phenyl-n-butyric Acid

70. (4-carboxyphenyl)acetone

71. Chembl1616045

72. Kbio1_001937

73. Kbio2_002153

74. Kbio2_004721

75. Kbio2_007289

76. Kbio3_002667

77. Dtxsid90861682

78. (.+/-.)-2-phenylbutyric Acid

79. (.+/-.)-2-phenylbutanoic Acid

80. Albb-023513

81. Amy40956

82. (^+)-2-phenylbutyric Acid, 98%

83. Bbl012274

84. S6086

85. Stl163589

86. Akos000120324

87. Akos016040111

88. (+/-)-2-phenylbutanoic Acid

89. Bs-3887

90. Cs-w017910

91. Hy-w017194

92. Sb44765

93. Ac-10409

94. Sy036812

95. Primidone Impurity E [ep Impurity]

96. Db-070362

97. Db-079726

98. Ft-0605052

99. Ft-0605258

100. Ft-0613342

101. P0164

102. E78161

103. A843486

104. J-520787

105. W-100334

106. Q27159231

107. F2191-0104

108. Z1259040987

109. (+/-)-2-phenylbutyric Acid, Vetec(tm) Reagent Grade, 98%

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂O₂
Molecular Weight	164.20 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	164.083729621 g/mol
Monoisotopic Mass	164.083729621 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	148
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1