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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:34 UTC
Update Date2021-09-07 17:05:39 UTC
HMDB IDHMDB0061884
Secondary Accession Numbers
  • HMDB61884
Metabolite Identification
Common Name2-Methylpentane
Description2-Methylpentane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 2-Methylpentane is possibly neutral. 2-Methylpentane is a potentially toxic compound. It causes degeneration of the peripheral nervous system (and eventually the central nervous system), starting with damage to the nerve axons. It is distributed throughout the body in the blood, and metabolized by mixed function oxidases in the liver to a number of metabolites.
Structure
Data?1563866242
Synonyms
ValueSource
2-Methyl-pentaneHMDB
Chemical FormulaC6H14
Average Molecular Weight86.1754
Monoisotopic Molecular Weight86.109550448
IUPAC Name2-methylpentane
Traditional Name2-methylpentane
CAS Registry NumberNot Available
SMILES
CCCC(C)C
InChI Identifier
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
InChI KeyAFABGHUZZDYHJO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.046 g/LALOGPS
logP10(3.6) g/LALOGPS
logP10(2.97) g/LChemAxon
logS10(-3.3) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.36 m³·mol⁻¹ChemAxon
Polarizability12.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+117.68231661259
DarkChem[M-H]-112.18631661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methylpentane EI-B (Non-derivatized)splash10-0006-9000000000-7bc39e385e8a00c54e562017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpentane EI-B (Non-derivatized)splash10-0006-9000000000-b52721b6aaea54e0c25b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpentane CI-B (Non-derivatized)splash10-0079-9000000000-07e07135ee1b1d90b27d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpentane EI-B (Non-derivatized)splash10-0006-9000000000-7bc39e385e8a00c54e562018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpentane EI-B (Non-derivatized)splash10-0006-9000000000-b52721b6aaea54e0c25b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpentane CI-B (Non-derivatized)splash10-0079-9000000000-07e07135ee1b1d90b27d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpentane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-1f5d8a858141c5b6c5612017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpentane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-189ad38b0543fed83cae2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 10V, Positive-QTOFsplash10-000i-9000000000-67d838285ba9330eb8d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 20V, Positive-QTOFsplash10-000i-9000000000-d6e00d121ed1ae4f18e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 40V, Positive-QTOFsplash10-05fu-9000000000-4611e5c3937b7b1ffcfa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 10V, Negative-QTOFsplash10-000i-9000000000-c44d91f3b273433a39442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 20V, Negative-QTOFsplash10-000i-9000000000-0f4a73d2635297319f7b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 40V, Negative-QTOFsplash10-014r-9000000000-7d2971280bc84409ba042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 10V, Negative-QTOFsplash10-000i-9000000000-2dd044301debb5ba5b0e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 20V, Negative-QTOFsplash10-000i-9000000000-0fe33a84bfabe1e7f11b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 40V, Negative-QTOFsplash10-000i-9000000000-f2bb7e3a68434cb561802021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 10V, Positive-QTOFsplash10-000i-9000000000-05ebb72044f49246744a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 20V, Positive-QTOFsplash10-000f-9000000000-c84686a736aa274fb68c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpentane 40V, Positive-QTOFsplash10-0006-9000000000-ce6d28855f667ea40e772021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Transient wheezing
details
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Asthma
details
Associated Disorders and Diseases
Disease References
Asthma
  1. Smolinska A, Klaassen EM, Dallinga JW, van de Kant KD, Jobsis Q, Moonen EJ, van Schayck OC, Dompeling E, van Schooten FJ: Profiling of volatile organic compounds in exhaled breath as a strategy to find early predictive signatures of asthma in children. PLoS One. 2014 Apr 21;9(4):e95668. doi: 10.1371/journal.pone.0095668. eCollection 2014. [PubMed:24752575 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Methylpentane
METLIN IDNot Available
PubChem Compound7892
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Brugnone F, Perbellini L, Grigolini L, Apostoli P: Solvent exposure in a shoe upper factory. II. Methylcyclopentane, 2-methylpentane, and 3-methylpentane concentration in alveolar and in environmental air and in blood. Int Arch Occup Environ Health. 1979 Jan 15;42(3-4):355-63. [PubMed:422277 ]
  2. Galvin JB, Bond G: 2-Methylpentane (isohexane). CAS# 107-83-5. J Toxicol Environ Health A. 1999 Sep 10-24;58(1-2):81-92. [PubMed:10537374 ]
  3. Wikipedia [Link]
  4. Helmut Springer, 'Process for dehydrating 2-methylpentane-2,4-diol.' U.S. Patent US20060058561, issued March 16, 2006. [Link]
  5. Werner Fuchs, Rolf Platz, Norbert Rieber, Andreas Scholz, 'Propylene oxide recovery by azeotropic distillation of methyl formate-2-methylpentane.' U.S. Patent US4014753, issued June, 1963. [Link]
  6. Kavsy D. Dastur, Robert A. Gorski, 'Methylpentane/CClF.sub.2 CH.sub.2 Cl azeotropic mixtures.' U.S. Patent US4055507, issued May, 1977. [Link]