Isooctane - ACS, ≥99% , CAS No.540-84-1

CAS: 540-84-1 Cat. No.: I113065 Fórmula: C₈H₁₈ Peso molecular: 114.23 Beilstein Registry Number: 1696876 Número EC: 208-759-1

GRADE & PURITY ACS, ≥99%

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

Descripción general

A hydrocarbon isomer of octane.

Specifications

Sinónimos

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

Especificaciones y pureza

ACS, ≥99%

Mecanismos bioquímicos y fisiológicos

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.

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Grado

ACS

Pureza

≥99%

Nombres e identificadores

Pubchem Sid

508813515

Sonrisas canónicas

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

Isómeros SMILES

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

WGK Alemania

2

RTECS

SA3320000

Número ONU

1262

Grupo de embalaje

II

Peso molecular

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
    • Clase Saturated hydrocarbons
      • Subclass Alkanes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.39157
• Punto de inflamación (°C): -12℃
• Punto de ebullición (°C): 99.3°C
• Punto de fusión (°C): -107.4°C
• Peso molecular: 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