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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: Isododecane, 7045-71-8, Undecane, 2-methyl-, 31807-55-3, 2-methylhendecane, H40fl8477b

Molecular Formula

C₁₂H₂₆

Molecular Weight

170.33 g/mol

InChI Key

GTJOHISYCKPIMT-UHFFFAOYSA-N

FDA UNII

H40FL8477B

1 2D Structure

Isododecane

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methylundecane

2.1.2 InChI

InChI=1S/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3

2.1.3 InChI Key

GTJOHISYCKPIMT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCC(C)C

2.2 Other Identifiers

2.2.1 UNII

H40FL8477B

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Isododecane

2. 7045-71-8

3. Undecane, 2-methyl-

4. 31807-55-3

5. 2-methylhendecane

6. H40fl8477b

7. Isodo-decane

8. Unii-h40fl8477b

9. Einecs 230-323-4

10. Einecs 250-816-8

11. Isododecane Mixture Of Isomers

12. Dtxsid50873241

13. Zinc2575425

14. Mfcd00036106

15. Akos015912736

16. Ft-0715064

17. M0239

18. Q2813826

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₆
Molecular Weight	170.33 g/mol
XLogP3	6.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	8
Exact Mass	170.203450829 g/mol
Monoisotopic Mass	170.203450829 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	74.1
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