Hexylbenzene - analytical standard, ≥99.8%(GC) , CAS No.1077-16-3

CAS: 1077-16-3 Cat. No.: H107003 Molecular Weight: 162.27 Beilstein Registry Number: 1904786 EC Number: 214-070-7

GRADE & PURITY Analytical standard, ≥99.8%(GC)

Synonyms

DTXSID8061476 | NSC86141 | NSC-86141 | J-002004 | EN300-20866 | BAA07716 | Hexylbenzene, 97% | 8E3D1A2BZP | 1-Phenylhexane | Hexylbenzene | 3GZ | CCG-40547 | CHEBI:88569 | 1-hexylbenzene | 6-PHENYLHEXANE | EINECS 214-070-7 | H0136 | N-HEXYLBENZENE | 4-hex

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID8061476 | NSC86141 | NSC-86141 | J-002004 | EN300-20866 | BAA07716 | Hexylbenzene, 97% | 8E3D1A2BZP | 1-Phenylhexane | Hexylbenzene | 3GZ | CCG-40547 | CHEBI:88569 | 1-hexylbenzene | 6-PHENYLHEXANE | EINECS 214-070-7 | H0136 | N-HEXYLBENZENE | 4-hex

Specifications & Purity

analytical standard, ≥99.8%(GC)

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥99.8%(GC)

Names and Identifiers

• Canonical Smiles: CCCCCCC1=CC=CC=C1
• IUPAC Name: hexylbenzene
• InChIKey: LTEQMZWBSYACLV-UHFFFAOYSA-N
• INCHI: 1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
• Isomeric SMILES: CCCCCCC1=CC=CC=C1
• WGK Germany: 3
• UN Number: 3082
• Molecular Weight: 162.27
• Beilstein: 1904786
• Reaxy-Rn: 1904786
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1904786&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

• Refractive Index: 1.4855-1.4875
• Flash Point(°F): 83 °C
• Flash Point(°C): 83°C
• Boil Point(°C): 226°C
• Melt Point(°C): -61°C
• Molecular Weight: 162.270 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• 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: 90.200
• 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

References

1. Xiaohui Yang, Guangping Wan, Shujuan Ma, Hongjun Xia, Jun Wang, Jiawei Liu, Yanna Liu, Gang Chen, Quan Bai.  (2019)  Synthesis and optimization of SiO2@SiO2 core-shell microspheres by an improved polymerization-induced colloid aggregation method for fast separation of small solutes and proteins.  TALANTA,      [PMID:31594599] [10.1016/j.talanta.2019.120310]