CAS 4753-59-7

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Also known as: 4753-59-7, 4-bromobutylacetate, 4-bromo-n-butyl acetate, 1-butanol, 4-bromo-, acetate, Acetic acid 4-bromobutyl ester, Acetic acid 4-bromo-butyl ester

Molecular Formula

C₆H₁₁BrO₂

Molecular Weight

195.05 g/mol

InChI Key

UOABIRUEGSGTSA-UHFFFAOYSA-N

1 2D Structure

CAS 4753-59-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromobutyl acetate

2.1.2 InChI

InChI=1S/C6H11BrO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3

2.1.3 InChI Key

UOABIRUEGSGTSA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)OCCCCBr

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4753-59-7

2. 4-bromobutylacetate

3. 4-bromo-n-butyl Acetate

4. 1-butanol, 4-bromo-, Acetate

5. Acetic Acid 4-bromobutyl Ester

6. Acetic Acid 4-bromo-butyl Ester

7. 1-butanol, 4-bromo-, 1-acetate

8. Mfcd00000263

9. 4-bromo-1-butyl Acetate

10. 4-acetoxy-butylbromide

11. 4-bromo-1-acetoxybutane

12. Bromobutyl Acetate

13. Einecs 225-277-7

14. Nsc 33919

15. 4-acetoxybutyl Bromide

16. 4-bromo-1acetoxybutane

17. 4-bromo-1-butanol Acetate

18. 4-bromobutyl Acetate, 98%

19. Schembl295806

20. Dtxsid50884110

21. Nsc33919

22. Zinc1665969

23. Bbl100642

24. Nsc-33919

25. Stl554436

26. Akos016015214

27. As-57328

28. Sy048653

29. Cs-0188332

30. Ft-0617876

31. Ft-0617877

32. F16811

33. A914753

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₁BrO₂
Molecular Weight	195.05 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	193.99424 g/mol
Monoisotopic Mass	193.99424 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	83.1
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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