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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:31:24 UTC
Update Date2022-03-07 02:52:13 UTC
HMDB IDHMDB0029603
Secondary Accession Numbers
  • HMDB29603
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 lipid molecule. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. Pentane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Pentane is an alkane tasting compound. Pentane is found, on average, in the highest concentration within kohlrabis. Pentane has also been detected, but not quantified, in a few different foods, such as alcoholic beverages, celery stalks, and soy beans. This could make pentane a potential biomarker for the consumption of these foods. Pentane is a potentially toxic compound. The main metabolite is 2-pentanol, followed by 3-pentanol, and 2-pentanone. It affects the peripheral nervous system through demyelinization and axonal degeneration. Pentane is a central nervous system depressant and can cause anorexia, euphoria, dizziness, headache, depression, confusion, inability to concentrate, anoxia, narcosis, and loss of consciousness and coma at high concentrations. Ingestion may cause pulmonary toxicity due to pentane aspiration, including chemical pneumonitis, acute lung injury, and hemorrhage. Pentane is absorbed following inhalation and ingestion, and to a small extent from dermal exposure.
Structure
Data?1582753440
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 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
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
Disposition

Biological location

Source

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-129 °CNot Available
Boiling Point36.00 to 37.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.038 mg/mL at 25 °CNot Available
LogP3.39Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+113.98331661259
DarkChem[M-H]-108.21731661259
DeepCCS[M+H]+123.51330932474
DeepCCS[M-H]-121.61830932474
DeepCCS[M-2H]-156.90930932474
DeepCCS[M+Na]+131.21530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PentaneCCCCC496.3Standard polar33892256
PentaneCCCCC497.6Standard non polar33892256
PentaneCCCCC486.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Pentane EI-B (Non-derivatized)splash10-0006-9000000000-0165dd3056ca8d4d0cb52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentane EI-B (Non-derivatized)splash10-0006-9000000000-9f4d0bc46cbebba407202017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentane CI-B (Non-derivatized)splash10-05fr-9000000000-cb388ccd32b4dda52ab62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentane EI-B (Non-derivatized)splash10-0006-9000000000-0165dd3056ca8d4d0cb52018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentane EI-B (Non-derivatized)splash10-0006-9000000000-9f4d0bc46cbebba407202018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentane CI-B (Non-derivatized)splash10-05fr-9000000000-cb388ccd32b4dda52ab62018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9000000000-6e6ed27bdbe4c5c6a23d2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-3d049919e62aaa7d7da82014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentane 10V, Positive-QTOFsplash10-00di-9000000000-b501e0856cab89e4e3ab2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentane 20V, Positive-QTOFsplash10-00di-9000000000-d9b92b37a042ac5c54792016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentane 40V, Positive-QTOFsplash10-0596-9000000000-ce740c984d3d4904ba6d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentane 10V, Negative-QTOFsplash10-00di-9000000000-b2b45009e87bcf6fc9b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentane 20V, Negative-QTOFsplash10-00di-9000000000-3029bc7f4a7e9ac563e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentane 40V, Negative-QTOFsplash10-00di-9000000000-dad710f25814b449a52c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentane 10V, Negative-QTOFsplash10-00di-9000000000-6e73363b636fec5933cb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentane 20V, Negative-QTOFsplash10-01b9-9000000000-88ae36fb47fad76dda722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentane 40V, Negative-QTOFsplash10-00di-9000000000-d35ade13f5e64e28a27e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentane 10V, Positive-QTOFsplash10-00di-9000000000-fbeae64eda05aa02d0352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentane 20V, Positive-QTOFsplash10-00di-9000000000-257ce7ee5d4d98efdb172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentane 40V, Positive-QTOFsplash10-0a4l-9000000000-2488085872f7165627472021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedAcute asthma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
Asthma
  1. Olopade CO, Zakkar M, Swedler WI, Rubinstein I: Exhaled pentane levels in acute asthma. Chest. 1997 Apr;111(4):862-5. doi: 10.1378/chest.111.4.862. [PubMed:9106561 ]
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 ]
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 ]
Associated OMIM IDs
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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1272811
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.. .