1,4-Di-tert-butylbenzene - CAS 1012-72-2

Catalog:	BB000476
Product Name:	1,4-Di-tert-butylbenzene
CAS:	1012-72-2
Synonyms:	1,4-ditert-butylbenzene

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Computed Properties

IUPAC Name:	1,4-ditert-butylbenzene
Description:	1,4-Di-tert-butylbenzene (CAS# 1012-72-2) is a useful regent for the oxidative addition reactions with rhodium complex.
Molecular Weight:	190.32
Molecular Formula:	C14H22
Canonical SMILES:	CC(C)(C)C1=CC=C(C=C1)C(C)(C)C
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
Boiling Point:	236 °C
Density:	0.854 g/cm³
Appearance:	White crystals or crystalline powder
MDL:	MFCD00008836
LogP:	4.28160

Publication Number	Title	Priority Date
US-2021163673-A1	Composition of alkoxysilyl-functionalized epoxy resin and composite thereof	20191115
WO-2021090863-A1	Laminate body that includes temporary adhesive film; temporary adhesive composition; laminate body manufacturing method; and semiconductor element manufacturing method	20191107
US-10842798-B1	Charged ion channel blockers and methods for use	20191106
US-2021128578-A1	Charged ion channel blockers and methods for use	20191106
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PMID	Publication Date	Title	Journal
23001630	20121022	Perylene bisimide dimer aggregates: fundamental insights into self-assembly by NMR and UV/Vis spectroscopy	Chemistry (Weinheim an der Bergstrasse, Germany)
22283183	20120217	Bimolecular electron transfers that deviate from the Sandros-Boltzmann dependence on free energy: steric effect	The Journal of organic chemistry
22128211	20111101	Quantification of hexanal as an index of lipid oxidation in human milk and association with antioxidant components	Journal of clinical biochemistry and nutrition
21353727	20110501	Discovery of novel SERCA inhibitors by virtual screening of a large compound library	European journal of medicinal chemistry
21522449	20110226	4,5-Bis(2,4-di-tert-butyl-phen-oxy)phthalonitrile	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement:	P273, P391, and P501
Signal Word:	Warning

Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	190.172150702
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	190.172150702
Rotatable Bond Count:	2
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.3