Amylbenzene - ≥98%(GC) , CAS No.538-68-1

CAS: 538-68-1 Cat. No.: A151374 Formula: C₁₁H₁₆ Molecular Weight: 148.25 Beilstein Registry Number: 1904360 EC Number: 208-701-5

GRADE & PURITY ≥98%(GC)

Synonyms

NCIOpen2_000506 | InChI=1/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H | LS-13977 | n-pentyl benzene | n-Pentylbenzene | NSC 73982 | W-105701 | Z199507042 | 1-Phenyl-n-pentane | CCRIS 4103 | A0449 | Pentylbenzene, analytical standard | EIN

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NCIOpen2_000506 | InChI=1/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H | LS-13977 | n-pentyl benzene | n-Pentylbenzene | NSC 73982 | W-105701 | Z199507042 | 1-Phenyl-n-pentane | CCRIS 4103 | A0449 | Pentylbenzene, analytical standard | EIN

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

488181203

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181203

Canonical Smiles

CCCCCC1=CC=CC=C1

IUPAC Name

pentylbenzene

InChIKey

PWATWSYOIIXYMA-UHFFFAOYSA-N

INCHI

1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3

Isomeric SMILES

CCCCCC1=CC=CC=C1

WGK Germany

3

Molecular Weight

148.25

Beilstein

1904360

Reaxy-Rn

1904359

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1904359&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: Not available

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; Miscible with Benzene,Ether; Soluble in Alcohol
• Sensitivity: heat sensitive
• Refractive Index: 1.49
• Flash Point(°F): 150.8 °F
• Flash Point(°C): 66°C(lit.)
• Boil Point(°C): 205°C
• Melt Point(°C): -75°C(lit.)
• Molecular Weight: 148.240 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 148.125 Da
• Monoisotopic Mass: 148.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 80.000
• 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