CAS 1012-72-2 | Benzene, 1,4-bis(1,1-dimethylethyl)- | CAS Number 1012-72-2

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1012-72-2 | Benzene, 1,4-bis(1,1-dimethylethyl)-

CAS No: 1012-72-2 Catalog No: AG0003XQ MDL No:MFCD00008836

Product Description

Catalog Number:

AG0003XQ

Chemical Name:

Benzene, 1,4-bis(1,1-dimethylethyl)-

CAS Number:

1012-72-2

Molecular Formula:

C14H22

Molecular Weight:

190.3245

MDL Number:

MFCD00008836

IUPAC Name:

1,4-ditert-butylbenzene

InChI:

InChI=1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3

InChI Key:

OOWNNCMFKFBNOF-UHFFFAOYSA-N

SMILES:

CC(c1ccc(cc1)C(C)(C)C)(C)C

EC Number:

213-790-9

UNII:

55PTX4KH71

NSC Number:

6342

Properties

Complexity:

147

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

190.172g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

190.33g/mol

Monoisotopic Mass:

190.172g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

0A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

5.3

Literature

Title	Journal
Perylene bisimide dimer aggregates: fundamental insights into self-assembly by NMR and UV/Vis spectroscopy.	Chemistry (Weinheim an der Bergstrasse, Germany) 20121022
Bimolecular electron transfers that deviate from the Sandros-Boltzmann dependence on free energy: steric effect.	The Journal of organic chemistry 20120217
Quantification of hexanal as an index of lipid oxidation in human milk and association with antioxidant components.	Journal of clinical biochemistry and nutrition 20111101
Discovery of novel SERCA inhibitors by virtual screening of a large compound library.	European journal of medicinal chemistry 20110501
4,5-Bis(2,4-di-tert-butyl-phen-oxy)phthalonitrile.	Acta crystallographica. Section E, Structure reports online 20110301
Thermochemistry of ionic liquid-catalyzed reactions. experimental and theoretical study of chemical equilibria of isomerization and transalkylation of tert-butylbenzenes.	The journal of physical chemistry. A 20081106