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Showing metabocard for N-Heptane (HMDB0031447)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:18 UTC
Update Date2018-05-19 23:38:10 UTC
HMDB IDHMDB0031447
Secondary Accession Numbers
  • HMDB31447
Metabolite Identification
Common NameN-Heptane
Description, also known as N-heptane or CH3-[CH2]5-CH3, 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, is considered to be a hydrocarbon lipid molecule. exists as a solid and is considered to be practically insoluble (in water) and relatively neutral. has been primarily detected in saliva. Within the cell, is primarily located in the membrane (predicted from logP). is also a parent compound for other transformation products, including but not limited to, 4-heptanone, 2-isopropyl-5-methyl-1-heptanol, and heptane-1,2,3-triol. is a sweet, alkane, and ethereal tasting compound that can be found in cardamom and ginger. This makes a potential biomarker for the consumption of these food products. is a potentially toxic compound.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
CH3-[CH2]5-CH3ChEBI
HeptanChEBI
Dipropyl methaneHMDB
DipropylmethaneHMDB
HeptaneHMDB
N-Heptane, ion (1+)MeSH
Chemical FormulaC7H16
Average Molecular Weight100.2019
Monoisotopic Molecular Weight100.125200512
IUPAC Nameheptane
Traditional Nameheptane
CAS Registry Number142-82-5
SMILES
CCCCCCC
InChI Identifier
InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
InChI KeyIMNFDUFMRHMDMM-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
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-90.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0034 mg/mL at 25 °CNot Available
LogP4.66Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0089 g/LALOGPS
logP4.33ALOGPS
logP3.58ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.01 m³·mol⁻¹ChemAxon
Polarizability14.34 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-f0cc7fc3d738a53fb2f4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-701ce932ab165d8e8bb5View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-052b-9000000000-cd5fb3334021134f2ac9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-f0cc7fc3d738a53fb2f4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-701ce932ab165d8e8bb5View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-052b-9000000000-cd5fb3334021134f2ac9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kkc-9100000000-54d45cd9fca349510945View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-0d9528de84b11f1ec6bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2900000000-f021ed32f7b9cdc6c15bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-dcfff968540e615c2980View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-26a47f728c33c4333d1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-238ea0d3b7dc86b14383View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-7b67d034dc68406ac86cView in MoNA
MSMass Spectrum (Electron Ionization)splash10-002f-9000000000-f1e9fbc0c33d09ed3af0View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB005379
KNApSAcK IDNot Available
Chemspider ID8560
KEGG Compound IDNot Available
BioCyc IDCPD-9286
BiGG IDNot Available
Wikipedia LinkHeptane
METLIN IDNot Available
PubChem Compound8900
PDB IDHP6
ChEBI ID43098
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .