Showing metabocard for Octane (BMDB0001485)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:46:36 UTC
Update Date2020-04-22 15:08:23 UTC
BMDB IDBMDB0001485
Secondary Accession Numbers
  • BMDB01485
Metabolite Identification
Common NameOctane
DescriptionOctane, also known as N-octane or CH3-[CH2]6-CH3, 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. Thus, octane is considered to be a hydrocarbon. Based on a literature review a significant number of articles have been published on Octane.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
CH3-[CH2]6-CH3ChEBI
N-OctaneChEBI
N-OktanChEBI
OktanChEBI
Chemical FormulaC8H18
Average Molecular Weight114.2285
Monoisotopic Molecular Weight114.140850576
IUPAC Nameoctane
Traditional Nameoctane
CAS Registry Number111-65-9
SMILES
CCCCCCCC
InChI Identifier
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
InChI KeyTVMXDCGIABBOFY-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-56.8 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.00066 mg/mLNot Available
LogP5.18MILLER,MM ET AL. (1985)
Predicted Properties
PropertyValueSource
logP4.73ALOGPS
logP4.02ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity38.61 m³·mol⁻¹ChemAxon
Polarizability16.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Muscle
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MuscleDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0001485
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000758
KNApSAcK IDC00035857
Chemspider ID349
KEGG Compound IDC01387
BioCyc IDCPD-148
BiGG IDNot Available
Wikipedia LinkOctane
METLIN ID6270
PubChem Compound356
PDB IDNot Available
ChEBI ID17590
References
Synthesis ReferenceLewis, H. F.; Yohe, G. R. The preparation of pure octane. Proceedings of the Iowa Academy of Science (1925), 32 327-8.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available