Hexadecylbenzene - ≥99%(GC) , CAS No.1459-09-2

CAS: 1459-09-2 Cat. No.: H157146 Molecular Weight: 302.55 Beilstein Registry Number: 5(4)1216

GRADE & PURITY ≥99%(GC)

Synonyms

Cetylbenzene | SY053362 | Hexadecylbenzene | Phenyl hexadecane | LS-14971 | Benzene, hexadecyl- | UNII-39HL93NE0R | Hexadecane, 1-phenyl- | EINECS 215-949-8 | n-HEXADECYL BENZENE | FT-0633561 | DTXSID4061707 | AKOS024319388 | N-HEXADECYLBENZENE | 39HL93NE

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Cetylbenzene | SY053362 | Hexadecylbenzene | Phenyl hexadecane | LS-14971 | Benzene, hexadecyl- | UNII-39HL93NE0R | Hexadecane, 1-phenyl- | EINECS 215-949-8 | n-HEXADECYL BENZENE | FT-0633561 | DTXSID4061707 | AKOS024319388 | N-HEXADECYLBENZENE | 39HL93NE

Specifications & Purity

≥99%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 488182062
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182062
• Canonical Smiles: CCCCCCCCCCCCCCCCC1=CC=CC=C1
• IUPAC Name: hexadecylbenzene
• InChIKey: DEQLTFPCJRGSHW-UHFFFAOYSA-N
• INCHI: 1S/C22H38/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3
• Isomeric SMILES: CCCCCCCCCCCCCCCCC1=CC=CC=C1
• Molecular Weight: 302.55
• Beilstein: 5(4)1216
• Reaxy-Rn: 1957737
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1957737&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: 1.48
• Boil Point(°C): 172 °C/1 mmHg
• Melt Point(°C): 25 °C
• Molecular Weight: 302.500 g/mol
• XLogP3: 10.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 15
• Exact Mass: 302.297 Da
• Monoisotopic Mass: 302.297 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 202.000
• 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

References

1. Yuwen He, Jing Luo, Pengcheng Hu, Xingmei Song, Min Zhao, Guozhou Wang, Fengjian Chu, Hongru Feng, Yuanjiang Pan.  (2025)  Analysis of Chemical Composition of Long-Chain Linear Alkylbenzenes Using High-Performance Liquid Chromatography Coupled with Microwave Plasma Torch Mass Spectrometry.  JOURNAL OF SEPARATION SCIENCE,  48  (3): (e70123).  [PMID:40089920] [10.1002/jssc.70123]