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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:31:24 UTC
Update Date2018-05-20 18:54:14 UTC
HMDB IDHMDB0029603
Secondary Accession Numbers
  • HMDB29603
Metabolite Identification
Common NamePentane
DescriptionPentane is found in alcoholic beverages. Pentane is present in hop oil.Pentane is any or one of the organic compounds with the formula C5H12. This alkane is a component of some fuels and is employed as a specialty solvent in the laboratory. Its properties are very similar to those of butane and hexane. It exists in three structural isomers, the branched isomers are called isopentane and neopentane. Pentane is one of the primary blowing agents used in the production of polystyrene foam
Structure
Thumb
Synonyms
ValueSource
CH3-[CH2]3-CH3ChEBI
N-PentaneChEBI
PentanChEBI
R-601ChEBI
Chemical FormulaC5H12
Average Molecular Weight72.1488
Monoisotopic Molecular Weight72.093900384
IUPAC Namepentane
Traditional Namepentane
CAS Registry Number109-66-0
SMILES
CCCCC
InChI Identifier
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
InChI KeyOFBQJSOFQDEBGM-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

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Environmental role:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-129 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.038 mg/mL at 25 °CNot Available
LogP3.39Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-0165dd3056ca8d4d0cb5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-9f4d0bc46cbebba40720View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-05fr-9000000000-cb388ccd32b4dda52ab6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-0165dd3056ca8d4d0cb5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-9f4d0bc46cbebba40720View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-05fr-9000000000-cb388ccd32b4dda52ab6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9000000000-6e6ed27bdbe4c5c6a23dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-b501e0856cab89e4e3abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-d9b92b37a042ac5c5479View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-ce740c984d3d4904ba6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-b2b45009e87bcf6fc9b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-3029bc7f4a7e9ac563e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-dad710f25814b449a52cView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-3d049919e62aaa7d7da8View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not Quantified Adult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
FecesDetected but not Quantified Adult (>18 years old)BothCrohns disease details
FecesDetected but not Quantified Adult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Ulcerative colitis
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000768
KNApSAcK IDNot Available
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)Download (PDF)
General References
  1. Sobotka PA, Brottman MD, Weitz Z, Birnbaum AJ, Skosey JL, Zarling EJ: Elevated breath pentane in heart failure reduced by free radical scavenger. Free Radic Biol Med. 1993 Jun;14(6):643-7. [PubMed:8325536 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .