CAS 710-11-2

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Also known as: 2-oxo-4-phenylbutanoic acid, 710-11-2, 2-oxo-4-phenyl-butyric acid, Chembl16281, Mfcd00969471, 2-oxo-4-phenylbutanoate

Molecular Formula

C₁₀H₁₀O₃

Molecular Weight

178.18 g/mol

InChI Key

PPKAIMDMNWBOKN-UHFFFAOYSA-N

1 2D Structure

CAS 710-11-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-oxo-4-phenylbutanoic acid

2.1.2 InChI

InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)

2.1.3 InChI Key

PPKAIMDMNWBOKN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2-oxo-4-phenylbutanoic Acid

2. 710-11-2

3. 2-oxo-4-phenyl-butyric Acid

4. Chembl16281

5. Mfcd00969471

6. 2-oxo-4-phenylbutanoate

7. 2-oxo-4-phenylbutanoicacid

8. 2-oxo-4-phenyl-butanoic Acid

9. Benzenebutanoic Acid, Alpha-oxo-

10. Benzylpyruvic Acid

11. Einecs 211-916-7

12. Oxobenzenebutanoic Acid

13. 4-phenyl-2-oxobutyric Acid

14. 4-phenyl-2-oxobutanoic Acid

15. Benzenebutanoic Acid, A-oxo-

16. 2-oxo-4-phenyl Butyric Acid

17. Schembl258545

18. 4-phenyl-2-ketobutanoic Acid

19. Dtxsid10221224

20. Chebi:181422

21. Ppkaimdmnwbokn-uhfffaoysa-n

22. 2-oxo-4-phenyl-butyricacid

23. Bdbm50125828

24. Akos005174543

25. Ac-3539

26. Cs-w019322

27. Ds-3613

28. 2-oxo-4-phenyl-butyric Acid, Aldrichcpr

29. Ft-0632864

30. O0389

31. C20327

32. En300-143516

33. W-104537

34. Z1201620725

2.3 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀O₃
Molecular Weight	178.18 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	54.4
Heavy Atom Count	13
Formal Charge	0
Complexity	192
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