Showing metabocard for Pentane (BMDB0109654)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-05 15:49:14 UTC
Update Date2020-05-05 17:22:07 UTC
BMDB IDBMDB0109654
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentane
DescriptionPentane, also known as CH3-[CH2]3-CH3 or R-601, 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, pentane is considered to be a hydrocarbon. Pentane exists in all living species, ranging from bacteria to plants to humans. Based on a literature review a significant number of articles have been published on Pentane.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
CH3-[CH2]3-CH3ChEBI
N-PentaneChEBI
PentanChEBI
R-601ChEBI
PentaneMeSH
Chemical FormulaC5H12
Average Molecular Weight72.1488
Monoisotopic Molecular Weight72.093900384
IUPAC Namepentane
Traditional Namepentane
CAS Registry NumberNot Available
SMILES
CCCCC
InChI Identifier
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
InChI KeyOFBQJSOFQDEBGM-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
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.41ALOGPS
logP2.69ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.81 m³·mol⁻¹ChemAxon
Polarizability10.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Semen
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SemenDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0029603
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000768
KNApSAcK IDC00053664
Chemspider ID7712
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPentane
METLIN IDNot Available
PubChem Compound8003
PDB IDLNK
ChEBI ID37830
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available