1,3,5-Triethylbenzene - CAS 102-25-0

Catalog:	BB000819
Product Name:	1,3,5-Triethylbenzene
CAS:	102-25-0
Synonyms:	1,3,5-triethylbenzene

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	1,3,5-triethylbenzene
Description:	1,3,5-Triethylbenzene (CAS# 102-25-0) is a useful research chemical compound.
Molecular Weight:	162.27
Molecular Formula:	C12H18
Canonical SMILES:	CCC1=CC(=CC(=C1)CC)CC
InChI:	InChI=1S/C12H18/c1-4-10-7-11(5-2)9-12(6-3)8-10/h7-9H,4-6H2,1-3H3
InChI Key:	WJYMPXJVHNDZHD-UHFFFAOYSA-N
Boiling Point:	215.9 °C at 760 mmHg
Density:	0.862 g/mL at 25°C(lit.)
Appearance:	Colorless to yellowish liquid
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD00009261
LogP:	3.37380

Publication Number	Title	Priority Date
EP-2940010-A1	Ionic liquids based on oxalic acid mono amides	20140429
WO-2015162079-A1	Method for producing carboxylic acid esters in the presence of an ionic liquid and an acidic esterification catalyst and the use thereof as plasticizer	20140422
EP-2865676-A1	Preparation of 2-substituted 4-methyl-tetrahydropyranes from starting materials containing 2-alkyl-4,4-dimethyl-1,3-dioxane	20140414
WO-2015158584-A1	Production of 2-substituted 4-methyl-tetrahydropyrans from starting materials containing 2-alkyl-4,4-dimethyl-1,3-dioxanes	20140414
WO-2015158585-A1	Production of 2-substituted 4-hydroxy-4-methyl-tetrahydropyrans from starting materials containing 2-alkyl-4,4-dimethyl-1,3-dioxanes	20140414

PMID	Publication Date	Title	Journal
22524438	20120518	Dicarboxylate recognition by two macrobicyclic receptors: selectivity for fumarate over maleate	The Journal of organic chemistry
22423267	20120101	(How) does 1,3,5-triethylbenzene scaffolding work? Analyzing the abilities of 1,3,5-triethylbenzene- and 1,3,5-trimethylbenzene-based scaffolds to preorganize the binding elements of supramolecular hosts and to improve binding of targets	Beilstein journal of organic chemistry
21749165	20110811	Targeting HIV entry through interaction with envelope glycoprotein 120 (gp120): synthesis and antiviral evaluation of 1,3,5-triazines with aromatic amino acids	Journal of medicinal chemistry
21754204	20110401	4-Chloro-2',4',6'-triethyl-benzophenone: a redetermination	Acta crystallographica. Section E, Structure reports online
19865702	20091121	Selective recognition of tetrahedral dianions by a hexaaza cryptand receptor	Organic & biomolecular chemistry

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Related Functional Groups

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, and P501
Signal Word:	Warning

Complexity:	81.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.140850574
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	162.140850574
Rotatable Bond Count:	3
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.3