2,2,4-Trimethylhexane - ≥98% , CAS No.16747-26-5

CAS: 16747-26-5 Cat. No.: T161698 Molecular Weight: 128.26 Beilstein Registry Number: 1718780 EC Number: 240-807-7 PubChem CID: 28022

GRADE & PURITY ≥98%

Synonyms

(+/-)-2,2,4-TRIMETHYLHEXANE | AI3-28854 | MFCD00039928 | Q952800 | 2,2,4-Trimethyl hexane | EINECS 240-807-7 | 2,2,4-TRIMETHYLHEXANE | 2,2,4-trimethyl-hexane | AKOS015903604 | LMFA11000333 | T71897 | J-010367 | UNII-68L13E286X | 2,2,4-Trimethylhexane, >=9

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

(+/-)-2, 2, 4-TRIMETHYLHEXANE | AI3-28854 | MFCD00039928 | Q952800 | 2, 2, 4-Trimethyl hexane | EINECS 240-807-7 | 2, 2, 4-TRIMETHYLHEXANE | 2, 2, 4-trimethyl-hexane | AKOS015903604 | LMFA11000333 | T71897 | J-010367 | UNII-68L13E286X | 2, 2, 4-Trimethylhexane, >=9

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC(C)CC(C)(C)C
• IUPAC Name: 2,2,4-trimethylhexane
• InChIKey: AFTPEBDOGXRMNQ-UHFFFAOYSA-N
• INCHI: 1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3
• Isomeric SMILES: CCC(C)CC(C)(C)C
• WGK Germany: 3
• PubChem CID: 28022
• Molecular Weight: 128.26
• Beilstein: 1718780
• Reaxy-Rn: 1718781

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: Hydrocarbons

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: n20/D 1.403
• Flash Point(°F): 55.4 °F
• Flash Point(°C): 13°C(lit.)
• Boil Point(°C): 126°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: 66.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1