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Heptadecane, 2-methyl-(CAS No. 1560-89-0)

Heptadecane, 2-methyl- C18H38 (cas 1560-89-0) Molecular Structure

1560-89-0 Structure

Identification and Related Records

【Name】
Heptadecane, 2-methyl-
【CAS Registry number】
1560-89-0
【Synonyms】
16-Methylheptadecane
2-Methylheptadecane
Heptadecane, 2-methyl- (8CI)(9CI)
【Molecular Formula】
C18H38 (Products with the same molecular formula)
【Molecular Weight】
254.49
【Inchi】
InChI=1/C18H38/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3/h18H,4-17H2,1-3H3
【InChIKey】
RJWUMFHQJJBBOD-UHFFFAOYSA-N
【Canonical SMILES】
CCCCCCCCCCCCCCCC(C)C
【MOL File】
1560-89-0.mol

Chemical and Physical Properties

【Density】
0.78 g/cm3
【Melting Point】
5.7 °C
【Boiling Point】
304.9 °C at 760 mmHg
【Vapour】
0.00153mmHg at 25°C
【Refractive Index】
1.436
【Flash Point】
108.9 °C
【Computed Properties】
Molecular Weight:254.49432 [g/mol]
Molecular Formula:C18H38
XLogP3-AA:9.7
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:14
Exact Mass:254.297351
MonoIsotopic Mass:254.297351
Topological Polar Surface Area:0
Heavy Atom Count:18
Formal Charge:0
Complexity:137
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 Hydrophobe Count:2
Effective Rotor Count:14
Conformer Sampling RMSD:1.4
CID Conformer Count:71

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