1,4-Diethylbenzene - Standard for GC, ≥99.5%(GC) , CAS No.105-05-5

CAS: 105-05-5 Cat. No.: D107652 Formula: C₁₀H₁₄ Molecular Weight: 134.22 Beilstein Registry Number: 1903396 EC Number: 203-265-2

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

1,4-DIETHYLBENZENE|105-05-5|p-Diethylbenzene|Benzene, 1,4-diethyl-|p-Ethylethylbenzene|Benzene, p-diethyl-|para-Diethylbenzene|1,4-diethyl-benzene|0PSM16X42D|DTXSID4026711|CHEBI:34062|1,4-Diethylbenzene-d14|HSDB 4083|EINECS 203-265-2|UNII-0PSM16X42D|Benze

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

1,4-DIETHYLBENZENE | 105-05-5 | p-Diethylbenzene | Benzene, 1,4-diethyl- | p-Ethylethylbenzene | Benzene, p-diethyl- | para-Diethylbenzene | 1,4-diethyl-benzene | 0PSM16X42D | DTXSID4026711 | CHEBI:34062 | 1,4-Diethylbenzene-d14 | HSDB 4083 | EINECS 203-265-2 | UNII-0PSM16X42D | Benze

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

Pubchem Sid

508807067

Canonical Smiles

CCC1=CC=C(C=C1)CC

IUPAC Name

1,4-diethylbenzene

InChIKey

DSNHSQKRULAAEI-UHFFFAOYSA-N

INCHI

1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3

Isomeric SMILES

CCC1=CC=C(C=C1)CC

WGK Germany

3

RTECS

CZ5640700

UN Number

2049

Packing Group

III

Molecular Weight

134.22

Beilstein

1903396

Reaxy-Rn

1903396

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1903396&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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: benzenes

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

Chemical and Physical Properties

• Solubility: Insoluble in water, soluble in most organic solvents such as ethanol, benzene, and carbon tetrachloride.
• Refractive Index: 1.5
• Flash Point(°F): 131 °F
• Flash Point(°C): 55 °C
• Boil Point(°C): 184°C
• Melt Point(°C): -43°C(lit.)
• Molecular Weight: 134.220 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 134.11 Da
• Monoisotopic Mass: 134.11 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 66.000
• 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