Showing metabocard for Cyclohexane (BMDB0062273)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-07-17 17:24:50 UTC
Update Date2020-04-22 15:51:50 UTC
BMDB IDBMDB0062273
Secondary Accession Numbers
  • BMDB62273
Metabolite Identification
Common NameCyclohexane
DescriptionCyclohexane, also known as hexahydrobenzene or hexamethylene, belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). Cyclohexane exists as a liquid, possibly soluble (in water), and possibly neutral molecule. Cyclohexane is a potentially toxic compound.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
CyclohexanChEBI
HexahydrobenzeneChEBI
HexamethyleneChEBI
HexanaphtheneChEBI
hexahydro-BenzeneHMDB
Chemical FormulaC6H12
Average Molecular Weight84.1595
Monoisotopic Molecular Weight84.093900384
IUPAC Namecyclohexane
Traditional Namecyclohexane
CAS Registry Number110-82-7
SMILES
C1CCCCC1
InChI Identifier
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
InChI KeyXDTMQSROBMDMFD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassCycloalkanes
Direct ParentCycloalkanes
Alternative ParentsNot Available
Substituents
  • Cycloalkane
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point6.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.055 mg/mL at 25 °CNot Available
LogP3.44Not Available
Predicted Properties
PropertyValueSource
logP3.46ALOGPS
logP2.67ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.61 m³·mol⁻¹ChemAxon
Polarizability11.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0029597
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000761
KNApSAcK IDC00007453
Chemspider ID7787
KEGG Compound IDC11249
BioCyc IDCPD-8923
BiGG IDNot Available
Wikipedia LinkCyclohexane
METLIN IDNot Available
PubChem Compound8078
PDB IDCHX
ChEBI ID29005
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Antunes-Fernandes EC, van Gastelen S, Dijkstra J, Hettinga KA, Vervoort J: Milk metabolome relates enteric methane emission to milk synthesis and energy metabolism pathways. J Dairy Sci. 2016 Aug;99(8):6251-6262. doi: 10.3168/jds.2015-10248. Epub 2016 May 26. [PubMed:27236769 ]