Isooctane - for spectroscopy , CAS No.540-84-1

CAS: 540-84-1 Cat. No.: I103242 Formula: C₈H₁₈ Molecular Weight: 114.23 Beilstein Registry Number: 1696876 EC Number: 208-759-1

GRADE & PURITY for Spectroscopy

Synonyms

2,4,4-Trimethylpentane | 2,2,4-Trimethylpentane, HPLC Grade | W-109087 | NSC 39117 | 2,2,4-Trimethylpentane, puriss. p.a., ACS reagent, >=99.5% (GC) | DTXCID104370 | NCGC00258679-01 | CHEBI:62805 | Pentane, 2,2,4-trimethyl- | 2,2,4-Trimethylpentane, ACS r

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

A hydrocarbon isomer of octane.

Specifications

Synonyms

2,4,4-Trimethylpentane | 2,2,4-Trimethylpentane, HPLC Grade | W-109087 | NSC 39117 | 2,2,4-Trimethylpentane, puriss. p.a., ACS reagent, >=99.5% (GC) | DTXCID104370 | NCGC00258679-01 | CHEBI:62805 | Pentane, 2,2,4-trimethyl- | 2,2,4-Trimethylpentane, ACS r

Specifications & Purity

for spectroscopy

Biochemical and Physiological Mechanisms

Isooctane is an isomer of octane and the standard for the 100 point in octane rating. The compound has also been used to screen for genes that make S. cerivisiae isooctane tolerant and to study their behavior.

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

for Spectroscopy

Names and Identifiers

Pubchem Sid

508813514

Canonical Smiles

CC(C)CC(C)(C)C

IUPAC Name

2,2,4-trimethylpentane

InChIKey

NHTMVDHEPJAVLT-UHFFFAOYSA-N

INCHI

1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3

Isomeric SMILES

CC(C)CC(C)(C)C

WGK Germany

2

RTECS

SA3320000

UN Number

1262

Packing Group

II

Molecular Weight

114.23

Beilstein

1696876

Reaxy-Rn

1696876

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1696876&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: alkane

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

• Solubility: Insoluble in water; Miscible with Heptane,Acetone; Soluble in Ether,Benzene,Chloroform,Toluene
• Refractive Index: 1.39157
• Flash Point(°C): -12℃
• Boil Point(°C): 99.3°C
• Melt Point(°C): -107.4°C
• Molecular Weight: 114.230 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 114.141 Da
• Monoisotopic Mass: 114.141 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 54.900
• 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