Hexamethylbenzene - ≥98% , CAS No.87-85-4

CAS: 87-85-4 Cat. No.: H113654 Summenformel: C₁₂H₁₈ Molekulargewicht: 162.27 Beilstein Registry Number: 1905834 EG-Nummer: 201-777-0

GRADE & PURITY ≥98%

Synonyms

DTXSID3058957 | EINECS 201-777-0 | HEXAMETHYLBENZENE | Hexamethylbenzene, 99% | Mellitene | Q413592 | D87567 | Hexamethyl benzene | H0410 | Benzene, 1,2,3,4,5,6-hexamethyl- | FT-0627016 | NSC-3838 | A842388 | InChI=1/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h

Storage

Room temperature

Shipped In

Normal

Übersicht

Hexamethylbenzene, also known as Mellitene, is an arene ligand that is commonly used as a precursor in the synthesis of organometallic complex.

Specifications

Synonyme

DTXSID3058957 | EINECS 201-777-0 | HEXAMETHYLBENZENE | Hexamethylbenzene, 99% | Mellitene | Q413592 | D87567 | Hexamethyl benzene | H0410 | Benzene, 1,2,3,4,5,6-hexamethyl- | FT-0627016 | NSC-3838 | A842388 | InChI=1/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488180199

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180199

Kanonisches Lächeln

CC1=C(C(=C(C(=C1C)C)C)C)C

IUPAC Name

1,2,3,4,5,6-hexamethylbenzene

InChIKey

YUWFEBAXEOLKSG-UHFFFAOYSA-N

INCHI

1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3

Isomere SMILES

CC1=C(C(=C(C(=C1C)C)C)C)C

WGK Deutschland

3

RTECS

DA3200000

UN-Nummer

1325

Molekulargewicht

162.27

Beilstein

1905834

Reaxy-Rn

1905834

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1905834&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: methylbenzene

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Insoluble in water; Very soluble in Ether; Soluble in Toluene
• Siedepunkt (°C): 265°C
• Schmelzpunkt (°C): 165-168°C
• Molekulargewicht: 162.270 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 162.141 Da
• Monoisotopic Mass: 162.141 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 91.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 87-85-4, the molecular formula is C12H18, and the molecular weight is 162.27 g/mol. InChIKey YUWFEBAXEOLKSG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.