87-85-4,MFCD00008523
Catalog No.:AA003QTV

87-85-4 | Hexamethylbenzene

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250mg
98%
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$28.00   $19.00
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1g
98%
in stock  
$34.00   $24.00
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5g
98%
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$87.00   $61.00
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25g
98%
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$261.00 $183.00
  • Technical Information
  • Properties
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA003QTV
Chemical Name:
Hexamethylbenzene
CAS Number:
87-85-4
Molecular Formula:
C12H18
Molecular Weight:
162.2713
MDL Number:
MFCD00008523
SMILES:
Cc1c(C)c(C)c(c(c1C)C)C
NSC Number:
3838
Properties
Properties
 
BP:
256.6°C at 760 mmHg  
Form:
Solid  
MP:
164-166℃ (lit.)  
Storage:
Room Temperature;Keep in dry area;  

Computed Properties
 
Complexity:
91.6  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0  
Defined Bond Stereocenter Count:
0  
Formal Charge:
0  
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
0  
Hydrogen Bond Donor Count:
0  
Isotope Atom Count:
0  
Rotatable Bond Count:
0  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
4.6  

Literature

Title: Bipyrimidine ruthenium(II) arene complexes: structure, reactivity and cytotoxicity.

Journal: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 20121001

Title: Structural dynamics of a noncovalent charge transfer complex from femtosecond stimulated Raman spectroscopy.

Journal: The journal of physical chemistry. B 20120906

Title: Highly cytotoxic trithiophenolatodiruthenium complexes of the type [(η6-p-MeC6H4Pri)2Ru2(SC6H4-p-X)3]+: synthesis, molecular structure, electrochemistry, cytotoxicity, and glutathione oxidation potential.

Journal: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 20120801

Title: Prompt HO2 formation following the reaction of OH with aromatic compounds under atmospheric conditions.

Journal: The journal of physical chemistry. A 20120621

Title: Simple ligand effects switch a hydrogenase mimic between H2 and O2 activation.

Journal: Chemistry, an Asian journal 20120601

Title: Reduction of terphenyl Co(II) halide derivatives in the presence of arenes: insertion of Co(I) into a C-F bond.

Journal: Inorganic chemistry 20120206

Title: Ring-slippage and multielectron redox properties of Fe/Ru/Os-bis(arene) complexes: does hapticity change really cause potential inversion?

Journal: Journal of the American Chemical Society 20111116

Title: Dichlorido(furfuryl-amine-κN)(η-hexa-methyl-benzene)-ruthenium(II).

Journal: Acta crystallographica. Section E, Structure reports online 20111101

Title: Dichlorido[1-(2-chloro-eth-yl)-3-(pyridin-4-ylmethyl-κN)urea](η-hexa-methyl-benzene)-ruthenium(II) chloro-form monosolvate.

Journal: Acta crystallographica. Section E, Structure reports online 20111101

Title: Investigation of the effect of a variety of pulse errors on spin I=1 quadrupolar alignment echo spectroscopy.

Journal: Journal of magnetic resonance (San Diego, Calif. : 1997) 20110801

Title: [Bis-(2-pyrid-yl-κN)amine]chlorido(η-hexa-methyl-benzene)-ruthenium(II) hexa-fluorido-phosphate dichloro-methane solvate.

Journal: Acta crystallographica. Section E, Structure reports online 20110501

Title: Organometallic anticancer compounds.

Journal: Journal of medicinal chemistry 20110113

Title: Observation of NMR noise from solid samples.

Journal: Journal of magnetic resonance (San Diego, Calif. : 1997) 20101101

Title: (η-Penta-methyl-cyclo-penta-dien-yl)(η-toluene)-ruthenium(II) hexa-fluorido-phosphate.

Journal: Acta crystallographica. Section E, Structure reports online 20101001

Title: Ring deformation and pi-electron redistribution of methylbenzenes induced by metal coordination.

Journal: The journal of physical chemistry. A 20100902

Title: Systematic method for the incorporation of the {(eta(6)-arene)Fe} fragment into carborane cages via [(eta(6)-arene)Fe]2+ dications. A series of [3-(eta(6)-arene)-closo-3,1,2-FeC2B9H11] complexes. Reliable synthesis of polymethylated [(eta(6)-arene)2Fe]2+ cations.

Journal: Inorganic chemistry 20091207

Title: Di-μ(2)-chlorido-bis-[chlorido(η-hexa-methyl-benzene)ruthenium(II)].

Journal: Acta crystallographica. Section E, Structure reports online 20091101

Title: Synthesis, characterization, and reaction pathways for the formation of a GMP adduct of a cytotoxic thiocyanato ruthenium arene complex.

Journal: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 20090901

Title: Accurate oxidation potentials of benzene and biphenyl derivatives via electron-transfer equilibria and transient kinetics.

Journal: The Journal of organic chemistry 20090807

Title: Hexa-μ-chlorido-hexa-chlorido(η-hexa-methyl-benzene)trialuminium(III)lanthanum(III) benzene solvate.

Journal: Acta crystallographica. Section E, Structure reports online 20090301

Title: Solubility in supercritical carbon dioxide: importance of the Poynting correction and entrainer effects.

Journal: The journal of physical chemistry. B 20080911

Title: Solvent and spectral effects in the ultrafast charge recombination dynamics of excited donor-acceptor complexes.

Journal: The journal of physical chemistry. A 20080131

Title: DNA binding and topoisomerase II inhibitory activity of water-soluble ruthenium(II) and rhodium(III) complexes.

Journal: Inorganic chemistry 20071210

Title: Dual triggering of DNA binding and fluorescence via photoactivation of a dinuclear ruthenium(II) arene complex.

Journal: Inorganic chemistry 20070611

Title: Carbon nanorings: A challenge to theoretical chemistry.

Journal: Chemphyschem : a European journal of chemical physics and physical chemistry 20061211

Title: 3-Methylglutaric acid as a 13C solid-state NMR standard.

Journal: Solid state nuclear magnetic resonance 20061001

Title: Catalysis of regioselective reduction of NAD+ by ruthenium(II) arene complexes under biologically relevant conditions.

Journal: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 20060601

Title: Remarkable effect of water on functionalization of the phenyl ring in methyl-substituted benzene derivatives with F-TEDA-BF4.

Journal: The Journal of organic chemistry 20060512

Title: Multiple-sample probe for solid-state NMR studies of pharmaceuticals.

Journal: Solid state nuclear magnetic resonance 20060201

Title: Matrix isolation investigation of the photochemical reaction of methyl-substituted benzenes with CrCl2O2.

Journal: The journal of physical chemistry. A 20060126

Title: In vitro and in vivo evaluation of ruthenium(II)-arene PTA complexes.

Journal: Journal of medicinal chemistry 20050616

Title: Isolation, X-ray structures, and electronic spectra of reactive intermediates in Friedel-Crafts acylations.

Journal: The Journal of organic chemistry 20050513

Title: Low-frequency spectra of the hexamethylbenzene/tetracyanoethylene electron donor-acceptor complexes in solution studied by terahertz time-domain spectroscopy.

Journal: Physical chemistry chemical physics : PCCP 20050507

Title: Synthesis, characterization, and photochemical behavior of {Ru(arene)}2+ derivatives of alpha-[PW11O39]7-: an organometallic way to ruthenium-substituted heteropolytungstates.

Journal: Inorganic chemistry 20050418

Title: Determination of the low-temperature structure of hexamethylbenzene.

Journal: Acta crystallographica. Section B, Structural science 20050401

Title: Luminescent piano-stool complexes incorporating 1-(4-cyanophenyl)imidazole: synthesis, spectral, and structural studies.

Journal: Inorganic chemistry 20041227

Title: The nature of the rapid relaxation of excited charge-transfer complexes.

Journal: Journal of the American Chemical Society 20040901

Title: Scandium ion-promoted photoinduced electron transfer from electron donors to acridine and pyrene. Essential role of scandium ion in photocatalytic oxygenation of hexamethylbenzene.

Journal: Journal of the American Chemical Society 20040623

Title: Theoretical study of the methylbenzene side-chain hydrocarbon pool mechanism in methanol to olefin catalysis.

Journal: Journal of the American Chemical Society 20040310

Title: Spectroscopic evidence for a persistent benzenium cation in zeolite H-beta.

Journal: Journal of the American Chemical Society 20031224

Title: Eta6-mesityl,eta1-imidazolinylidene-carbene-ruthenium(II) complexes: catalytic activity of their allenylidene derivatives in alkene metathesis and cycloisomerisation reactions.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20030523

Title: Isolating benzenium ion salts.

Journal: Journal of the American Chemical Society 20030219

Title: Planar packing of tetrachlorodicyanobenzene isomers.

Journal: Acta crystallographica. Section B, Structural science 20020601

Title: A 4-mm probe for (13)C CP/MAS NMR of solids at 21.15 T.

Journal: Journal of magnetic resonance (San Diego, Calif. : 1997) 20020501

Title: Reactions of N-methyl-N-(4-biphenylyl)nitrenium ion with electron-rich arenes: laser flash photolysis and product studies.

Journal: Journal of the American Chemical Society 20020410

Title: [FeCp]+-induced hexafunctionalization of hexamethylbenzene with dendrons for the direct synthesis of redox-active iron-centered metallodendrimers.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany) 20020104

Title: Generation and reactivity of the 4-aminophenyl cation by photolysis of 4-chloroaniline.

Journal: The Journal of organic chemistry 20010921

Title: Study of the formation equilibria of electron donor-acceptor complexes between [60]fullerene and methylbenzenes by absorption spectrometric method.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20010601

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SDS
Tags:87-85-4 Molecular Formula|87-85-4 MDL|87-85-4 SMILES|87-85-4 Hexamethylbenzene
Catalog No.: AA003QTV
87-85-4,MFCD00008523
87-85-4 | Hexamethylbenzene
Pack Size: 250mg
Purity: 98%
in stock
$28.00 $19.00
Pack Size: 1g
Purity: 98%
in stock
$34.00 $24.00
Pack Size: 5g
Purity: 98%
in stock
$87.00 $61.00
Pack Size: 25g
Purity: 98%
in stock
$261.00 $183.00
Quantity
- +
Add to Card
Order Now
bulk Quotation Request
Technical Information
Catalog Number: AA003QTV
Chemical Name: Hexamethylbenzene
CAS Number: 87-85-4
Molecular Formula: C12H18
Molecular Weight: 162.2713
MDL Number: MFCD00008523
SMILES: Cc1c(C)c(C)c(c(c1C)C)C
NSC Number: 3838
Properties
BP: 256.6°C at 760 mmHg  
Form: Solid  
MP: 164-166℃ (lit.)  
Storage: Room Temperature;Keep in dry area;  
Complexity: 91.6  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0  
Defined Bond Stereocenter Count: 0  
Formal Charge: 0  
Heavy Atom Count: 12  
Hydrogen Bond Acceptor Count: 0  
Hydrogen Bond Donor Count: 0  
Isotope Atom Count: 0  
Rotatable Bond Count: 0  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 4.6  
Literature fold

Title: Bipyrimidine ruthenium(II) arene complexes: structure, reactivity and cytotoxicity.

Journal: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry20121001

Title: Structural dynamics of a noncovalent charge transfer complex from femtosecond stimulated Raman spectroscopy.

Journal: The journal of physical chemistry. B20120906

Title: Highly cytotoxic trithiophenolatodiruthenium complexes of the type [(η6-p-MeC6H4Pri)2Ru2(SC6H4-p-X)3]+: synthesis, molecular structure, electrochemistry, cytotoxicity, and glutathione oxidation potential.

Journal: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry20120801

Title: Prompt HO2 formation following the reaction of OH with aromatic compounds under atmospheric conditions.

Journal: The journal of physical chemistry. A20120621

Title: Simple ligand effects switch a hydrogenase mimic between H2 and O2 activation.

Journal: Chemistry, an Asian journal20120601

Title: Reduction of terphenyl Co(II) halide derivatives in the presence of arenes: insertion of Co(I) into a C-F bond.

Journal: Inorganic chemistry20120206

Title: Ring-slippage and multielectron redox properties of Fe/Ru/Os-bis(arene) complexes: does hapticity change really cause potential inversion?

Journal: Journal of the American Chemical Society20111116

Title: Dichlorido(furfuryl-amine-κN)(η-hexa-methyl-benzene)-ruthenium(II).

Journal: Acta crystallographica. Section E, Structure reports online20111101

Title: Dichlorido[1-(2-chloro-eth-yl)-3-(pyridin-4-ylmethyl-κN)urea](η-hexa-methyl-benzene)-ruthenium(II) chloro-form monosolvate.

Journal: Acta crystallographica. Section E, Structure reports online20111101

Title: Investigation of the effect of a variety of pulse errors on spin I=1 quadrupolar alignment echo spectroscopy.

Journal: Journal of magnetic resonance (San Diego, Calif. : 1997)20110801

Title: [Bis-(2-pyrid-yl-κN)amine]chlorido(η-hexa-methyl-benzene)-ruthenium(II) hexa-fluorido-phosphate dichloro-methane solvate.

Journal: Acta crystallographica. Section E, Structure reports online20110501

Title: Organometallic anticancer compounds.

Journal: Journal of medicinal chemistry20110113

Title: Observation of NMR noise from solid samples.

Journal: Journal of magnetic resonance (San Diego, Calif. : 1997)20101101

Title: (η-Penta-methyl-cyclo-penta-dien-yl)(η-toluene)-ruthenium(II) hexa-fluorido-phosphate.

Journal: Acta crystallographica. Section E, Structure reports online20101001

Title: Ring deformation and pi-electron redistribution of methylbenzenes induced by metal coordination.

Journal: The journal of physical chemistry. A20100902

Title: Systematic method for the incorporation of the {(eta(6)-arene)Fe} fragment into carborane cages via [(eta(6)-arene)Fe]2+ dications. A series of [3-(eta(6)-arene)-closo-3,1,2-FeC2B9H11] complexes. Reliable synthesis of polymethylated [(eta(6)-arene)2Fe]2+ cations.

Journal: Inorganic chemistry20091207

Title: Di-μ(2)-chlorido-bis-[chlorido(η-hexa-methyl-benzene)ruthenium(II)].

Journal: Acta crystallographica. Section E, Structure reports online20091101

Title: Synthesis, characterization, and reaction pathways for the formation of a GMP adduct of a cytotoxic thiocyanato ruthenium arene complex.

Journal: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry20090901

Title: Accurate oxidation potentials of benzene and biphenyl derivatives via electron-transfer equilibria and transient kinetics.

Journal: The Journal of organic chemistry20090807

Title: Hexa-μ-chlorido-hexa-chlorido(η-hexa-methyl-benzene)trialuminium(III)lanthanum(III) benzene solvate.

Journal: Acta crystallographica. Section E, Structure reports online20090301

Title: Solubility in supercritical carbon dioxide: importance of the Poynting correction and entrainer effects.

Journal: The journal of physical chemistry. B20080911

Title: Solvent and spectral effects in the ultrafast charge recombination dynamics of excited donor-acceptor complexes.

Journal: The journal of physical chemistry. A20080131

Title: DNA binding and topoisomerase II inhibitory activity of water-soluble ruthenium(II) and rhodium(III) complexes.

Journal: Inorganic chemistry20071210

Title: Dual triggering of DNA binding and fluorescence via photoactivation of a dinuclear ruthenium(II) arene complex.

Journal: Inorganic chemistry20070611

Title: Carbon nanorings: A challenge to theoretical chemistry.

Journal: Chemphyschem : a European journal of chemical physics and physical chemistry20061211

Title: 3-Methylglutaric acid as a 13C solid-state NMR standard.

Journal: Solid state nuclear magnetic resonance20061001

Title: Catalysis of regioselective reduction of NAD+ by ruthenium(II) arene complexes under biologically relevant conditions.

Journal: Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry20060601

Title: Remarkable effect of water on functionalization of the phenyl ring in methyl-substituted benzene derivatives with F-TEDA-BF4.

Journal: The Journal of organic chemistry20060512

Title: Multiple-sample probe for solid-state NMR studies of pharmaceuticals.

Journal: Solid state nuclear magnetic resonance20060201

Title: Matrix isolation investigation of the photochemical reaction of methyl-substituted benzenes with CrCl2O2.

Journal: The journal of physical chemistry. A20060126

Title: In vitro and in vivo evaluation of ruthenium(II)-arene PTA complexes.

Journal: Journal of medicinal chemistry20050616

Title: Isolation, X-ray structures, and electronic spectra of reactive intermediates in Friedel-Crafts acylations.

Journal: The Journal of organic chemistry20050513

Title: Low-frequency spectra of the hexamethylbenzene/tetracyanoethylene electron donor-acceptor complexes in solution studied by terahertz time-domain spectroscopy.

Journal: Physical chemistry chemical physics : PCCP20050507

Title: Synthesis, characterization, and photochemical behavior of {Ru(arene)}2+ derivatives of alpha-[PW11O39]7-: an organometallic way to ruthenium-substituted heteropolytungstates.

Journal: Inorganic chemistry20050418

Title: Determination of the low-temperature structure of hexamethylbenzene.

Journal: Acta crystallographica. Section B, Structural science20050401

Title: Luminescent piano-stool complexes incorporating 1-(4-cyanophenyl)imidazole: synthesis, spectral, and structural studies.

Journal: Inorganic chemistry20041227

Title: The nature of the rapid relaxation of excited charge-transfer complexes.

Journal: Journal of the American Chemical Society20040901

Title: Scandium ion-promoted photoinduced electron transfer from electron donors to acridine and pyrene. Essential role of scandium ion in photocatalytic oxygenation of hexamethylbenzene.

Journal: Journal of the American Chemical Society20040623

Title: Theoretical study of the methylbenzene side-chain hydrocarbon pool mechanism in methanol to olefin catalysis.

Journal: Journal of the American Chemical Society20040310

Title: Spectroscopic evidence for a persistent benzenium cation in zeolite H-beta.

Journal: Journal of the American Chemical Society20031224

Title: Eta6-mesityl,eta1-imidazolinylidene-carbene-ruthenium(II) complexes: catalytic activity of their allenylidene derivatives in alkene metathesis and cycloisomerisation reactions.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany)20030523

Title: Isolating benzenium ion salts.

Journal: Journal of the American Chemical Society20030219

Title: Planar packing of tetrachlorodicyanobenzene isomers.

Journal: Acta crystallographica. Section B, Structural science20020601

Title: A 4-mm probe for (13)C CP/MAS NMR of solids at 21.15 T.

Journal: Journal of magnetic resonance (San Diego, Calif. : 1997)20020501

Title: Reactions of N-methyl-N-(4-biphenylyl)nitrenium ion with electron-rich arenes: laser flash photolysis and product studies.

Journal: Journal of the American Chemical Society20020410

Title: [FeCp]+-induced hexafunctionalization of hexamethylbenzene with dendrons for the direct synthesis of redox-active iron-centered metallodendrimers.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany)20020104

Title: Generation and reactivity of the 4-aminophenyl cation by photolysis of 4-chloroaniline.

Journal: The Journal of organic chemistry20010921

Title: Study of the formation equilibria of electron donor-acceptor complexes between [60]fullerene and methylbenzenes by absorption spectrometric method.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy20010601

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