Pentamethylbenzene - CAS 700-12-9

Catalog:	BB034046
Product Name:	Pentamethylbenzene
CAS:	700-12-9
Synonyms:	1,2,3,4,5-pentamethylbenzene

Technical Data

Safety and Hazards

Patents

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Computed Properties

IUPAC Name:	1,2,3,4,5-pentamethylbenzene
Description:	Pentamethylbenzene (CAS# 700-12-9) is a useful research chemical.
Molecular Weight:	148.24
Molecular Formula:	C11H16
Canonical SMILES:	CC1=CC(=C(C(=C1C)C)C)C
InChI:	InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3
InChI Key:	BEZDDPMMPIDMGJ-UHFFFAOYSA-N
Boiling Point:	231 °C
Melting Point:	49-51 °C
Purity:	96 %
Density:	0.917 g/cm³
Appearance:	White to light yellow crystalline powder
MDL:	MFCD00008522
LogP:	3.22860
Vapor Pressure:	0.03 [mmHg]

Publication Number	Title	Priority Date
US-2015368168-A1	Options to reduce fouling in mto downstream recovery	20140624
WO-2015199825-A1	Options to reduce fouling in mto downstream recovery	20140624
WO-2015195188-A1	Methods of modifying the melt flow ratio and/or swell of polyethylene resins	20140616
WO-2015195189-A1	Polyethylene resins	20140616
WO-2015175583-A1	Multifunctional polyamides for protective coatings	20140514

PMID	Publication Date	Title	Journal
22868336	20121001	Vibrational analysis and valence force field for nitrotoluenes, dimethylanilines and some substituted methylbenzenes	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
22518317	20120101	A versatile polymer micelle drug delivery system for encapsulation and in vivo stabilization of hydrophobic anticancer drugs	Journal of drug delivery
21361393	20110404	Additive character of electron donation by methyl substituents within a complete series of polymethylated [1-(η6-Me9n)C6H(6-n))-closo-1,2,3-FeC2B9H11] complexes. Linear correlations of the NMR parameters and Fe(II/III) redox potentials with the number of arene methyls	Inorganic chemistry
20593212	20110401	Instability of 2,2-di(pyridin-2-yl)acetic acid. Tautomerization versus decarboxylation	Journal of molecular modeling
22187652	20110101	IT-141, a Polymer Micelle Encapsulating SN-38, Induces Tumor Regression in Multiple Colorectal Cancer Models	Journal of drug delivery

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GHS Hazard Statement:	H228 (93.62%): Flammable solid [Danger Flammable solids]
Precautionary Statement:	P210, P240, P241, P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	114
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	148.125200510
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	148.125200510
Rotatable Bond Count:	0
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.6