CAS 7021-11-6

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Also known as: 7021-11-6, 4-(4-hydroxyphenyl)butyric acid, Benzenebutanoic acid, 4-hydroxy-, 4-(4-hydroxy-phenyl)-butyric acid, 4-hydroxy-benzenebutanoic acid, Mfcd00033287

Molecular Formula

C₁₀H₁₂O₃

Molecular Weight

180.20 g/mol

InChI Key

WTDBNDAYNLGKGW-UHFFFAOYSA-N

1 2D Structure

CAS 7021-11-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-hydroxyphenyl)butanoic acid

2.1.2 InChI

InChI=1S/C10H12O3/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7,11H,1-3H2,(H,12,13)

2.1.3 InChI Key

WTDBNDAYNLGKGW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1CCCC(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 7021-11-6

2. 4-(4-hydroxyphenyl)butyric Acid

3. Benzenebutanoic Acid, 4-hydroxy-

4. 4-(4-hydroxy-phenyl)-butyric Acid

5. 4-hydroxy-benzenebutanoic Acid

6. Mfcd00033287

7. 4-(4-hydroxyphenyl)butanoicacid

8. Nsc131303

9. 4-carboxypropylphenol

10. 4-hydroxybenzenebutanoic Acid

11. Schembl284671

12. 4-hydroxyphenethyl Acetic Acid

13. 4-(hydroxy)benzenebutanoic Acid

14. Chembl4097450

15. Dtxsid20299550

16. Lr-82

17. Zinc337856

18. Akos006344522

19. Ccg-301693

20. Cs-w019452

21. Nsc-131303

22. Sb38388

23. Sy031852

24. Ts-00199

25. Ft-0602060

26. A19084

27. 021h116

28. Z1365534370

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂O₃
Molecular Weight	180.20 g/mol
XLogP3	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	180.078644241 g/mol
Monoisotopic Mass	180.078644241 g/mol
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	160
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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