2,2,5-Trimethylhexane - ≥99%(GC) , CAS No.3522-94-9

CAS: 3522-94-9 Cat. No.: T161706 Fórmula: C₉H₂₀ Peso molecular: 128.26 Beilstein Registry Number: 1(4)460 Número EC: 222-537-1 PubChem CID: 19041

GRADE & PURITY ≥99%(GC)

Synonyms

Hexane,2,5-trimethyl- | T72348 | NSC 65657 | C9H20 | InChI=1/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H | 2,2,5-TRIMETHYLHEXANE | 2,2,5-trimethyl-hexane | 2,5-Trimethylhexane | AKOS015903475 | FT-0609123 | UNII-AGW1Z6985E | MFCD00026525 | DTXSID0073326 | AGW

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

Hexane,2,5-trimethyl- | T72348 | NSC 65657 | C9H20 | InChI=1/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H | 2,2,5-TRIMETHYLHEXANE | 2,2,5-trimethyl-hexane | 2,5-Trimethylhexane | AKOS015903475 | FT-0609123 | UNII-AGW1Z6985E | MFCD00026525 | DTXSID0073326 | AGW

Especificaciones y pureza

≥99%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Pureza

≥99%(GC)

Nombres e identificadores

• Pubchem Sid: 504752921
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752921
• Sonrisas canónicas: CC(C)CCC(C)(C)C
• IUPAC Name: 2,2,5-trimethylhexane
• InChIKey: HHOSMYBYIHNXNO-UHFFFAOYSA-N
• INCHI: 1S/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3
• Isómeros SMILES: CC(C)CCC(C)(C)C
• RTECS: MO4630000
• PubChem CID: 19041
• Número ONU: 1920
• Grupo de embalaje: III
• Peso molecular: 128.26
• Beilstein: 1(4)460
• Reaxy-Rn: 1730924

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Clase Saturated hydrocarbons
      • Subclass Alkanes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Clase: Saturated hydrocarbons
• Subclass: Alkanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Branched alkanes
• Alternative Parents: Not available
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched alkane - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
• 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

Propiedades químicas y físicas

• Índice de refracción: 1.40
• Punto de inflamación (°C): 13°C(lit.)
• Punto de ebullición (°C): 122°C
• Peso molecular: 128.250 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 128.157 Da
• Monoisotopic Mass: 128.157 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 64.599
• 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

Referencias

1. Wenna Liu, Wanglu Jia, Qiang Wang, Jian Chen, Jinbu Li, Ping’an Peng.  (2024)  Influencing factors of hydrogen isotopic fractionation of light hydrocarbons during evaporation and implications.  ORGANIC GEOCHEMISTRY,      [PMID:] [10.1016/j.orggeochem.2024.104894]