Cyclohexane - ACS, ≥99% , CAS No.110-82-7

CAS: 110-82-7 Cat. No.: C100587 Formula: C₆H₁₂ Molecular Weight: 84.16 Beilstein Registry Number: 1900230 EC Number: 203-806-2

GRADE & PURITY ACS, ≥99%

Synonyms

InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H | Cyclohexane HPLC grade | Cyclohexane, p.a., ACS reagent, 99.0% | ghl.PD_Mitscher_leg0.242 | Ciclohexano | Cyclohexan | cylohexane | Caswell No. 269 | Cyclohexane, for HPLC | Cyclohexane, JIS special grade | ASTM Method

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

It has a solvent-like odor and an impure, irritating smell, exhibiting two molecular conformations: boat-type and chair-type.Only 1 molecule of cyclohexane is in the boat conformation per 1000 molecules at room temperature.It is a colorless liquid at room temperature with a pungent odor, flammable, soluble in ethanol, benzene, acetone, and carbon tetrachloride, and insoluble in water.

Cyclohexane is a cyclic alkane with high stability and mainly exists in the chair conformation.It acts as a starting reagent in the photoneitrosylation process (PNC) and provides ε-caprolactam.Oxidation with various oxidants such as hydrogen peroxide, tert-butyl peroxide, and molecular oxygen has been reported.

Specifications

Synonyms

InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H | Cyclohexane HPLC grade | Cyclohexane, p.a., ACS reagent, 99.0% | ghl.PD_Mitscher_leg0.242 | Ciclohexano | Cyclohexan | cylohexane | Caswell No. 269 | Cyclohexane, for HPLC | Cyclohexane, JIS special grade | ASTM Method

Specifications & Purity

ACS, ≥99%

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Grade

ACS

Purity

≥99%

Names and Identifiers

Pubchem Sid

508814717

Canonical Smiles

C1CCCCC1

IUPAC Name

cyclohexane

InChIKey

XDTMQSROBMDMFD-UHFFFAOYSA-N

INCHI

1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

Isomeric SMILES

C1CCCCC1

WGK Germany

2

RTECS

GU6300000

UN Number

1145

Packing Group

II

Molecular Weight

84.16

Beilstein

1900230

Reaxy-Rn

1900225

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1900225&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Saturated hydrocarbons
      • Subclass Cycloalkanes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Saturated hydrocarbons
• Subclass: Cycloalkanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloalkanes
• Alternative Parents: Not available
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cycloalkane - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
• External Descriptors: a carbohydrate

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(Human)

OPN1LW Tbio Long-wave-sensitive opsin 1 (8 Activities)

Discover Target: OPN1LW

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

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: 1.42623
• Flash Point(°F): -4.0 °F - closed cup
• Flash Point(°C): -20 °C - closed cup
• Boil Point(°C): 80.738°C
• Melt Point(°C): 6 °C
• Molecular Weight: 84.160 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 84.0939 Da
• Monoisotopic Mass: 84.0939 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 15.500
• 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