lineal alkylbenzene - ≥94%, straight chain isomer mixture , CAS No.29986-57-0

CAS: 29986-57-0 Cat. No.: D639553 Molecular Weight: 238~250

GRADE & PURITY ≥94%, straight chain isomer mixture

Synonyms

DODECYLBENZENE|123-01-3|1-Phenyldodecane|Benzene, dodecyl-|n-Dodecylbenzene|Phenyldodecane|25265-78-5|Laurylbenzene|Dodecane, phenyl-|Marlican|1-dodecylbenzene|Dodecane, 1-phenyl-|Phenyldodecan|Dodecylbenzene, crude|29986-57-0|NSC 102805|MFCD00008974|6844

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DODECYLBENZENE | 123-01-3 | 1-Phenyldodecane | Benzene, dodecyl- | n-Dodecylbenzene | Phenyldodecane | 25265-78-5 | Laurylbenzene | Dodecane, phenyl- | Marlican | 1-dodecylbenzene | Dodecane, 1-phenyl- | Phenyldodecan | Dodecylbenzene, crude | 29986-57-0 | NSC 102805 | MFCD00008974 | 6844

Specifications & Purity

≥94%, straight chain isomer mixture

Storage

Room temperature

Shipped In

Normal

Purity

≥94%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCC1=CC=CC=C1
• IUPAC Name: dodecylbenzene
• InChIKey: KWKXNDCHNDYVRT-UHFFFAOYSA-N
• INCHI: 1S/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3
• Isomeric SMILES: CCCCCCCCCCCCC1=CC=CC=C1
• Molecular Weight: 238~250
• Reaxy-Rn: 1909107
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1909107&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
• Flash Point(°C): 124 °C
• Molecular Weight: 246.400 g/mol
• XLogP3: 8.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 11
• Exact Mass: 246.235 Da
• Monoisotopic Mass: 246.235 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 155.000
• 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. Dong Cao, Shuai Wang, Xin Ma, Jia Yang, Hong Zhong.  (2023)  Selective Extraction of Cu (II) Using Novel C=O–NOH-Contained Compound-Dodecyl Phenyl Ethyl Hydroxamic Acid and Its Extraction Mechanism.  SOLVENT EXTRACTION AND ION EXCHANGE,      [PMID:] [10.1080/07366299.2023.2229888]