3-Methylhexane - ≥95%(GC) , CAS No.589-34-4

CAS: 589-34-4 Cat. No.: M158521 Formula: C₇H₁₆ Molecular Weight: 100.21 Beilstein Registry Number: 1718740 EC Number: 209-643-3

GRADE & PURITY ≥95%(GC)

Synonyms

(S)-(+)-3-methylhexane | AKOS015841881 | DTXSID3044334 | (+/-)-3-METHYLHEXANE | 3-Methylhexane, 99% | 3-Methylhexane; (+/-)-3-Methylhexane; 2-Ethylpentane; NSC 73937 | EINECS 209-643-3 | 1J3ZK6L6VY | Hexane, 3-methyl- | NCGC00260396-01 | NSC73937 | NSC-73

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

(S)-(+)-3-methylhexane | AKOS015841881 | DTXSID3044334 | (+/-)-3-METHYLHEXANE | 3-Methylhexane, 99% | 3-Methylhexane; (+/-)-3-Methylhexane; 2-Ethylpentane; NSC 73937 | EINECS 209-643-3 | 1J3ZK6L6VY | Hexane, 3-methyl- | NCGC00260396-01 | NSC73937 | NSC-73

Specifications & Purity

≥95%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

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

Purity

≥95%(GC)

Names and Identifiers

Pubchem Sid

504752142

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752142

Canonical Smiles

CCCC(C)CC

IUPAC Name

3-methylhexane

InChIKey

VLJXXKKOSFGPHI-UHFFFAOYSA-N

INCHI

1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3

Isomeric SMILES

CCCC(C)CC

WGK Germany

2

UN Number

1206

Packing Group

II

Molecular Weight

100.21

Beilstein

1718740

Reaxy-Rn

1718740

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1718740&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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Refractive Index: 1.39
• Flash Point(°F): 30.2 °F
• Flash Point(°C): -1°C
• Boil Point(°C): 91 °C
• Melt Point(°C): -119°C
• Molecular Weight: 100.200 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 100.125 Da
• Monoisotopic Mass: 100.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 31.000
• 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