Octane - Standard for GC, ≥99.5%(GC) , CAS No.111-65-9

CAS: 111-65-9 Cat. No.: O100581 Formula: C₈H₁₈ Molecular Weight: 114.23 Beilstein Registry Number: 1696875 EC Number: 203-892-1

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

octane | OCTANE [MI] | n-C8H18 | O0151 | Octane, all isomers | LMFA11000002 | OTTANE | Octane; NSC 9822; n-Octane | Octil | FT-0696530 | OCTANE [INCI] | Oktan | Normal octane | Ottani [Italian] | Q150681 | DTXCID406882 | InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

octane | OCTANE [MI] | n-C8H18 | O0151 | Octane, all isomers | LMFA11000002 | OTTANE | Octane; NSC 9822; n-Octane | Octil | FT-0696530 | OCTANE [INCI] | Oktan | Normal octane | Ottani [Italian] | Q150681 | DTXCID406882 | InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

Pubchem Sid

508813849

Canonical Smiles

CCCCCCCC

IUPAC Name

octane

InChIKey

TVMXDCGIABBOFY-UHFFFAOYSA-N

INCHI

1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

Isomeric SMILES

CCCCCCCC

WGK Germany

2

RTECS

RG8400000

UN Number

1262

Packing Group

II

Molecular Weight

114.23

Beilstein

1696875

Reaxy-Rn

1696875

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1696875&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: Alkanes
• Alternative Parents: Not available
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic alkane - Alkane - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
• External Descriptors: a small molecule

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, soluble in most organic solvents such as ethanol, ether, benzene and acetone.
• Refractive Index: 1.397
• Flash Point(°F): 55.4 °F
• Flash Point(°C): 14°C
• Boil Point(°C): 125°C
• Melt Point(°C): -57°C(lit.)
• Molecular Weight: 114.230 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• 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: 25.000
• 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