Isooctane - analytical standard, ≥99.8%(GC) , CAS No.540-84-1

CAS: 540-84-1 Cat. No.: I103243 分子式: C₈H₁₈ 分子量: 114.23 Beilstein Registry Number: 1696876 EC番号: 208-759-1

GRADE & PURITY Analytical standard, ≥99.8%(GC)

Synonyms

2,2,4-Trimethylpentane|Isooctane|540-84-1|Pentane, 2,2,4-trimethyl-|Isobutyltrimethylmethane|ISO-OCTANE|2,4,4-Trimethylpentane|i-octane|(CH3)2CHCH2C(CH3)3|Isooctane Blank|QAB8F5669O|DTXSID7024370|CHEBI:62805|NSC-39117|MFCD00008943|HSDB 5682|EINECS 208-759

Storage

Room temperature

Shipped In

FedEx DG Service

概要

A hydrocarbon isomer of octane.

Specifications

同義語

2,2,4-Trimethylpentane | Isooctane | 540-84-1 | Pentane, 2,2,4-trimethyl- | Isobutyltrimethylmethane | ISO-OCTANE | 2,4,4-Trimethylpentane | i-octane | (CH3)2CHCH2C(CH3)3 | Isooctane Blank | QAB8F5669O | DTXSID7024370 | CHEBI:62805 | NSC-39117 | MFCD00008943 | HSDB 5682 | EINECS 208-759

仕様と純度

analytical standard, ≥99.8%(GC)

生化学的・生理学的メカニズム

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.

保管条件

Room temperature

入荷

FedEx DG Service

等級

分析用標準物質

純度

≥99.8%(GC)

名前と識別子

パブケム・シド

528771816

カノニカル・スマイル

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

異性体SMILES

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

WGKドイツ

2

RTECS

SA3320000

UN番号

1262

包装グループ

II

分子量

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
    • 分類 Saturated hydrocarbons
      • Subclass Alkanes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 屈折率: 1.39157
• 引火点（°C）: -12℃
• 沸点（°C）: 99.3°C
• 融点（°C）: -107.4°C
• 分子量: 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