1,1'-(1,2-Ethynediyl)bis[4-(2-ethylhexyl)benzene - CAS 850804-47-6

Catalog:	BB065472
Product Name:	1,1'-(1,2-Ethynediyl)bis[4-(2-ethylhexyl)benzene
CAS:	850804-47-6
Synonyms:	1,1''-(1,2-Ethynediyl)bis[4-(2-ethylhexyl)benzene; 1-(2-Ethylhexyl)-4-[2-[4-(2-ethylhexyl)phenyl]ethynyl]benzene

Technical Data

IUPAC Name:	1-(2-ethylhexyl)-4-[2-[4-(2-ethylhexyl)phenyl]ethynyl]benzene
Description:	1,1'-(1,2-Ethynediyl)bis[4-(2-ethylhexyl)benzen is an intermediate in the synthesis of Hexa-(2-ethylhexyl)-hexa-peri-hexabenzocoronene (H293890), a compound used to form a single-walled carbon nanotube network in sensor array for analyzing lung cancer markers in breath samples.
Molecular Weight:	402.65
Molecular Formula:	C30H42
Canonical SMILES:	CCCCC(CC)CC1=CC=C(C=C1)C#CC2=CC=C(C=C2)CC(CC)CCCC
InChI:	InChI=1S/C30H42/c1-5-9-11-25(7-3)23-29-19-15-27(16-20-29)13-14-28-17-21-30(22-18-28)24-26(8-4)12-10-6-2/h15-22,25-26H,5-12,23-24H2,1-4H3
InChI Key:	KMYPKOBAJIFVQO-UHFFFAOYSA-N
Solubility:	DCM, Hexanes, Toluene
Appearance:	Colourless Thick Oil
References:	Kastler, M., et al. J. Am. Chem. Soc., 127, 4286 (2005).

Complexity:	433
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	402.32865134
Formal Charge:	0
Heavy Atom Count:	30
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	402.32865134
Rotatable Bond Count:	14
Topological Polar Surface Area:	0Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	11.5