3,4-Dimethylheptane - ≥96%(GC) , CAS No.922-28-1

CAS: 922-28-1 Cat. No.: D155230 Molecular Weight: 128.26 Beilstein Registry Number: 1(3)514 EC Number: 622-297-1

GRADE & PURITY ≥96%(GC)

Synonyms

Q2815979 | Heptane,4-dimethyl- | 3,4-DIMETHYLHEPTANE | 3,4-dimethyl-heptane | 3,4-Dimethylheptane, (L) | T71461 | Heptane, 3,4-dimethyl- | DTXSID10870796 | NSC 158678 | NSC158678 | NSC-158678 | 3,4-Dimethylheptane, (D) | MAKRYGRRIKSDES-UHFFFAOYSA-N | D120

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

Q2815979 | Heptane, 4-dimethyl- | 3, 4-DIMETHYLHEPTANE | 3, 4-dimethyl-heptane | 3, 4-Dimethylheptane, (L) | T71461 | Heptane, 3, 4-dimethyl- | DTXSID10870796 | NSC 158678 | NSC158678 | NSC-158678 | 3, 4-Dimethylheptane, (D) | MAKRYGRRIKSDES-UHFFFAOYSA-N | D120

Specifications & Purity

≥96%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

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

Purity

≥96%(GC)

Names and Identifiers

• Canonical Smiles: CCCC(C)C(C)CC
• IUPAC Name: 3,4-dimethylheptane
• InChIKey: MAKRYGRRIKSDES-UHFFFAOYSA-N
• INCHI: 1S/C9H20/c1-5-7-9(4)8(3)6-2/h8-9H,5-7H2,1-4H3
• Isomeric SMILES: CCCC(C)C(C)CC
• Molecular Weight: 128.26
• Beilstein: 1(3)514
• Reaxy-Rn: 1696914
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1696914&ln=

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

• Solubility: Soluble in Acetone,Benzene,Ether
• Refractive Index: 1.41
• Flash Point(°C): 60 °C
• Boil Point(°C): 140°C
• Molecular Weight: 128.250 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• 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: 57.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1