CAS 1653-16-3

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(iodomethyl)heptane

2.1.2 InChI

InChI=1S/C8H17I/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3

2.1.3 InChI Key

WNPGSEJRPYSCDQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCC(CC)CI

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1653-16-3

2. 3-(iodomethyl)heptane

3. Heptane, 3-(iodomethyl)-

4. 2-ethyl-1-iodohexane

5. 2-ethylhexyliodide

6. Einecs 216-720-5

7. Starbld0009825

8. 2-ethylhexyl Iodide, 97%

9. Schembl868002

10. Dtxsid10883705

11. Akos009156712

12. Db-043613

13. Ft-0633735

14. J-802083

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₇I
Molecular Weight	240.12 g/mol
XLogP3	5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	5
Exact Mass	240.03750 g/mol
Monoisotopic Mass	240.03750 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	52.5
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

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