1,3-Di-tert-butylbenzene - CAS 1014-60-4

Catalog:	BB000511
Product Name:	1,3-Di-tert-butylbenzene
CAS:	1014-60-4
Synonyms:	1,3-ditert-butylbenzene

Technical Data

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Computed Properties

IUPAC Name:	1,3-ditert-butylbenzene
Description:	1,3-Di-tert-butylbenzene (CAS# 1014-60-4) is used in vitro profiling of endothelial volatile organic compounds under resting and pro-inflammatory conditions.
Molecular Weight:	190.32
Molecular Formula:	C14H22
Canonical SMILES:	CC(C)(C)C1=CC(=CC=C1)C(C)(C)C
InChI:	InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3
InChI Key:	ILNDSSCEZZFNGE-UHFFFAOYSA-N
Boiling Point:	106-107 °C / 18 mmHg (lit.), 223.6 °C at 760 mmHg
Melting Point:	10-11 °C (lit.)
Purity:	95 %
Density:	0.859 g/mL at 25°C(lit.)
Appearance:	Colorless liquid
MDL:	MFCD00008830
LogP:	4.28160

Publication Number	Title	Priority Date
WO-2015192051-A1	Prelithiation solutions for lithium-ion batteries	20140612
WO-2015169935-A1	Cyanated perylene compounds	20140509
US-9156964-B1	Difunctional weather-resistant stabilizer and polymer composition containing the same	20140430
EP-2940010-A1	Ionic liquids based on oxalic acid mono amides	20140429
WO-2015162166-A1	Diaminotriazine compounds and their use as herbicides	20140423

PMID	Publication Date	Title	Journal
31494693	20191101	Metabolic signature of methylone in primary mouse hepatocytes, at subtoxic concentrations	Archives of toxicology
22609166	20120629	Multiple headspace-solid-phase microextraction as a powerful tool for the quantitative determination of volatile radiolysis products in a multilayer food packaging material sterilized with γ-radiation	Journal of chromatography. A
22223489	20120206	Syntheses, properties, and photoreactions of the hybrid molecules consisting of a Co(II) mononuclear complex and porphyrins	Chemistry (Weinheim an der Bergstrasse, Germany)
21699145	20110801	Oxidation state analysis of a four-component redox series [Os(pap)2(Q)]n involving two different non-innocent ligands on a redox-active transition metal	Inorganic chemistry
21405997	20110601	Root treatment with rhizobacteria antagonistic to Phytophthora blight affects anthracnose occurrence, ripening, and yield of pepper fruit in the plastic house and field	Phytopathology

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Complexity:	157
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
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.8