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

CAS: 3522-94-9 Cat. No.: T161706 Formula: C₉H₂₀ Molecular Weight: 128.26 Beilstein Registry Number: 1(4)460 EC Number: 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

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

Specifications & Purity

≥99%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 504752921
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752921
• Canonical Smiles: 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
• Isomeric SMILES: CC(C)CCC(C)(C)C
• RTECS: MO4630000
• PubChem CID: 19041
• UN Number: 1920
• Packing Group: III
• Molecular Weight: 128.26
• Beilstein: 1(4)460
• Reaxy-Rn: 1730924

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: 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
• Description: 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

Chemical and Physical Properties

• Refractive Index: 1.40
• Flash Point(°C): 13°C(lit.)
• Boil Point(°C): 122°C
• Molecular Weight: 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

References

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]