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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:57:14 UTC
Update Date2019-07-30 21:50:16 UTC
HMDB IDHMDB0061915
Secondary Accession Numbers
  • HMDB61915
Metabolite Identification
Common Name2-Methylheptane
Description2-Methylheptane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2-methylheptane is considered to be a hydrocarbon lipid molecule. 2-Methylheptane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 2-methylheptane has been detected, but not quantified in, black elderberries. This could make 2-methylheptane a potential biomarker for the consumption of these foods. 2-Methylheptane is a potentially toxic compound. 2-Methylheptane is a branched alkane isomeric to octane.
Structure
Data?1563866246
SynonymsNot Available
Chemical FormulaC8H18
Average Molecular Weight114.2285
Monoisotopic Molecular Weight114.140850576
IUPAC Name2-methylheptane
Traditional Name2-methylheptane
CAS Registry NumberNot Available
SMILES
CCCCCC(C)C
InChI Identifier
InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3
InChI KeyJVSWJIKNEAIKJW-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 Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

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
Water Solubility0.0046 g/LALOGPS
logP4.71ALOGPS
logP3.86ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.56 m³·mol⁻¹ChemAxon
Polarizability16.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-8f0a0db80b2d392156d2Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-08fr-9500000000-8dc4ccd54074b689f7f8Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-8f0a0db80b2d392156d2Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-08fr-9500000000-8dc4ccd54074b689f7f8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bf-9000000000-3ac39d39c864c1d86279Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-de4ccc0beb543af81ccaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-df236d0bc2474951cad5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bta-9200000000-4bed65c810dbd81a9081Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2900000000-59c5a6cc1c63977dcff0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-9800000000-d08313792f25c62d7c8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-b56503622abe930906baSpectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-2128b66eca82b6eaf5afSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Breath
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not Quantified Adult (>18 years old)Both
Normal
details
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
FooDB IDFDB007018
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Methylheptane
METLIN IDNot Available
PubChem Compound11594
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Tschirkov F, Gross P, Krause E, Jonas D: [Hemodynamic effect of 2-amino-6-methylheptane-(+)-camphor-10-sulfonate. Studies in the anesthesized dog]. Arch Kreislaufforsch. 1971 Jul-Aug;65(3):162-9. [PubMed:5136846 ]
  2. Oelkers HA: [On the pharmacology of 2-amino-6-methylheptane-(+)-camphor-10-sulfonate]. Arzneimittelforschung. 1967 Jan;17(1):25-8. [PubMed:5632522 ]
  3. Becker KH, Dorner J: [Circulation experiments in dogs with 2-amino-6-methylheptane-(+)-camphor-10-sulfonate]. Arzneimittelforschung. 1967 Jan;17(1):28-32. [PubMed:5632523 ]
  4. KONO C: [Pharmacological action of 2-amino-6-hydroxy-6-methylheptane]. Nihon Yakurigaku Zasshi. 1961 Jul 20;57:399-412. [PubMed:14458231 ]
  5. LEIMDORFER A: The effect of pentamethylentetrazol (metrazol) and 2-methylamine-6-hydroxy-6-methylheptane (aranthol) on the respiratory and cardiovascular disturbances in pentothal sodium intoxication. Arch Int Pharmacodyn Ther. 1952 Apr;89(3):302-10. [PubMed:14953537 ]
  6. HEY DH, MORRIS DS: The synthesis of 2-cyclohexyl-6-methylheptane. J Chem Soc. 1948 Jan;16:48. [PubMed:18903727 ]
  7. FELLOWS EJ: The pharmacology of 2-amino-6-methylheptane. J Pharmacol Exp Ther. 1947 Aug;90(4):351-8. [PubMed:20265812 ]
  8. Wikipedia [Link]
  9. Klaus-Diether Wiese, 'Method for producing 6-methylheptane-2-one and the use thereof.' U.S. Patent US20040249218, issued December 09, 2004. [Link]