Octane - anhydrous, ≥99% , CAS No.111-65-9

CAS: 111-65-9 Cat. No.: O119714 Formule: C₈H₁₈ Poids moléculaire: 114.23 Beilstein Registry Number: 1696875 Numéro CE: 203-892-1

GRADE & PURITY Anhydrous Grade, ≥99%

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

Synonymes

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-

Spécifications et pureté

Anhydrous Grade, ≥99%

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Grade

Anhydrous Grade

Pureté

≥99%

Noms et identifiants

Pubchem Sid

504750382

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750382

Sourires canoniques

CCCCCCCC

IUPAC Name

octane

InChIKey

TVMXDCGIABBOFY-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

CCCCCCCC

WGK Allemagne

2

RTECS

RG8400000

Numéro ONU

1262

Groupe d'emballage

II

Poids moléculaire

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
    • Classe Saturated hydrocarbons
      • Subclass Alkanes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Classe: 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

Cibles associées (non humaines)

Rattus norvegicus (775804 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: It can be miscible with ether, benzene, petroleum ether and gasoline, soluble in ethanol and acetone, insoluble in water, water solubility: 0.0007 g / L (20 ° C)
• Indice de réfraction: 1.397
• Point d'éclair (°F): 55.4 °F
• Point d'éclair (°C): 14°C
• Point d'ébullition (°C): 125°C
• Point de fusion (°C): -57°C(lit.)
• Poids moléculaire: 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