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2D Structure
Also known as: 29006-02-8, 4-methoxybutyric acid, Butanoic acid, 4-methoxy-, Mfcd00029855, Butyric acid, 4-methoxy-, Einecs 249-366-5
Molecular Formula
C5H10O3
Molecular Weight
118.13  g/mol
InChI Key
VRRCYIFZBSJBAT-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-methoxybutanoic acid
2.1.2 InChI
InChI=1S/C5H10O3/c1-8-4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)
2.1.3 InChI Key
VRRCYIFZBSJBAT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COCCCC(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 29006-02-8

2. 4-methoxybutyric Acid

3. Butanoic Acid, 4-methoxy-

4. Mfcd00029855

5. Butyric Acid, 4-methoxy-

6. Einecs 249-366-5

7. 4-methoxybutanoicacid

8. 4-methoxy-butyric Acid

9. 4-methoxy-butanoic Acid

10. 4-methoxybutanoic Acid #

11. Butanoic Acid, 4-methoxy

12. 4-(methyloxy)butanoic Acid

13. Schembl82451

14. Chembl4867734

15. Dtxsid70183218

16. Zinc5997802

17. Akos000190525

18. Cs-w001021

19. Bs-12840

20. Da-16849

21. Sy045907

22. Ft-0703853

23. M3329

24. En300-43031

25. A876558

26. J-017352

27. Z818727246

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 118.13 g/mol
Molecular Formula C5H10O3
XLogP3-0.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass118.062994177 g/mol
Monoisotopic Mass118.062994177 g/mol
Topological Polar Surface Area46.5 Ų
Heavy Atom Count8
Formal Charge0
Complexity70.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1