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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 Date2019-01-11 19:42:36 UTC
HMDB IDHMDB0031447
Secondary Accession Numbers
  • HMDB31447
Metabolite Identification
Common NameN-Heptane
DescriptionN-Heptane is found in cardamom. Heptane is an alkane hydrocarbon with the chemical formula CH3(CH2)8CH3. Heptane has 9 isomers, or 11 if enantiomers are counted. (Wikipedia
Structure
Data?1547235756
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
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-f0cc7fc3d738a53fb2f4JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-701ce932ab165d8e8bb5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-052b-9000000000-cd5fb3334021134f2ac9JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-f0cc7fc3d738a53fb2f4JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-701ce932ab165d8e8bb5JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-052b-9000000000-cd5fb3334021134f2ac9JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kkc-9100000000-54d45cd9fca349510945JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-0d9528de84b11f1ec6bfJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2900000000-f021ed32f7b9cdc6c15bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-dcfff968540e615c2980JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-26a47f728c33c4333d1aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-238ea0d3b7dc86b14383JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-7b67d034dc68406ac86cJSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-002f-9000000000-f1e9fbc0c33d09ed3af0JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
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.. .