2-hexyl-6-methyl-pyridine 5394-29-6 C12H19N
Identification and Related Records
【Name】
2-hexyl-6-methylpyridine
【CAS Registry number】
5394-29-6
【Synonyms】
2-hexyl-6-methylpyridine
NSC973
AC1Q4VOF
AC1L56YR
6-HEXYL-2-METHYLPYRIDINE
NSC-973
AR-1E2065
【Molecular Formula】
C12H19N (Products with the same molecular formula)
【Molecular Weight】
177.286
【Inchi】
InChI=1/C12H19N/c1-3-4-5-6-9-12-10-7-8-11(2)13-12/h7-8,10H,3-6,9H2,1-2H3
【Canonical SMILES】
CCCCCCC1=CC=CC(=N1)C
【MOL File】
5394-29-6.mol
Chemical and Physical Properties
【Density】
0.896g/cm3
【Boiling Point】
242.4°C at 760 mmHg
【Refractive Index】
1.49
【Flash Point】
92.6°C
【Computed Properties】
Molecular Weight:177.28596 [g/mol]
Molecular Formula:C12H19N
XLogP3-AA:4.1
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:5
Tautomer Count:2
Exact Mass:177.15175
MonoIsotopic Mass:177.15175
Topological Polar Surface Area:12.9
Heavy Atom Count:13
Formal Charge:0
Complexity:122
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
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:5
Conformer Sampling RMSD:0.6
CID Conformer Count:83
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