CAS 1070-64-0

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BUILDING BLOCK

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Also known as: 1070-64-0, 6,8-dichlorooctanoic acid ethyl ester, Ethyl 6,8-dichlorocaprylate, Octanoic acid, 6,8-dichloro-, ethyl ester, 6,8-dichloro ethyl caprylate, Ethyl 6,8-dichloro caprylate

Molecular Formula

C₁₀H₁₈Cl₂O₂

Molecular Weight

241.15 g/mol

InChI Key

RFYDWSNYTVVKBR-UHFFFAOYSA-N

1 2D Structure

CAS 1070-64-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 6,8-dichlorooctanoate

2.1.2 InChI

InChI=1S/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3

2.1.3 InChI Key

RFYDWSNYTVVKBR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)CCCCC(CCCl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1070-64-0

2. 6,8-dichlorooctanoic Acid Ethyl Ester

3. Ethyl 6,8-dichlorocaprylate

4. Octanoic Acid, 6,8-dichloro-, Ethyl Ester

5. 6,8-dichloro Ethyl Caprylate

6. Ethyl 6,8-dichloro Caprylate

7. Brn 1771820

8. Ethyl6,8-dichlorooctanoate

9. Ec 435-080-1

10. Ethyl-6,8-dichlorooctanoate

11. 6,8-dichloroethyl Caprylate

12. 4-02-00-00998 (beilstein Handbook Reference)

13. Schembl5480353

14. Dtxsid30910209

15. Amy22512

16. Ethyl 6,8-dichlorooctanoate, 95%

17. Mfcd01711127

18. Akos015848527

19. Cs-w006088

20. Ds-1036

21. Db-040725

22. Ft-0602570

23. O11809

24. J-001695

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₈Cl₂O₂
Molecular Weight	241.15 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	9
Exact Mass	240.0683852 g/mol
Monoisotopic Mass	240.0683852 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	151
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