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Showing metabocard for Propane (HMDB0031630)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:30 UTC
Update Date2019-01-11 19:43:02 UTC
HMDB IDHMDB0031630
Secondary Accession Numbers
  • HMDB31630
Metabolite Identification
Common NamePropane
DescriptionPropellant and aerating agent in foods.Propane is a three-carbon alkane, normally a gas, but compressible to a transportable liquid. Propane is a by-product of natural gas processing and petroleum refining, it is commonly used as a fuel for engines, oxy-gas torches, barbecues, portable stoves and residential central heating. (Wikipedia
Structure
Data?1547235782
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
CH3-CH2-CH3ChEBI
e944ChEBI
PropanChEBI
N-PropaneHMDB
Chemical FormulaC3H8
Average Molecular Weight44.0956
Monoisotopic Molecular Weight44.062600256
IUPAC Namepropane
Traditional Namepropane
CAS Registry Number74-98-6
SMILES
CCC
InChI Identifier
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
InChI KeyATUOYWHBWRKTHZ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis 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.
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
Disposition

Source:

Biological location:

Role

Environmental role:

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-189.9 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.062 mg/mL at 25 °CNot Available
LogP2.36Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.13 g/LALOGPS
logP2.19ALOGPS
logP1.8ChemAxon
logS-1.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.61 m³·mol⁻¹ChemAxon
Polarizability6.34 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-c1e1be4cb4358e204a79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-4258a2a22d676b126929View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-4258a2a22d676b126929View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-6d15c653f77f40baac5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-366298ffdb73dcd3f47aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-366298ffdb73dcd3f47aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-4b71e5c7f9142220540eView in MoNA
MSMass Spectrum (Electron Ionization)splash10-004i-9000000000-4153e3687692e9b3d514View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008273
KNApSAcK IDNot Available
Chemspider ID6094
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropane
METLIN IDNot Available
PubChem Compound6334
PDB IDTME
ChEBI ID32879
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .