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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:18 UTC
Update Date2022-03-07 02:52:58 UTC
HMDB IDHMDB0031447
Secondary Accession Numbers
  • HMDB31447
Metabolite Identification
Common NameN-Heptane
DescriptionN-Heptane, also known as heptan 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, N-heptane is considered to be a hydrocarbon lipid molecule. N-Heptane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. N-Heptane is a sweet, alkane, and ethereal tasting compound. N-heptane has been detected, but not quantified, in cardamoms and gingers. This could make N-heptane a potential biomarker for the consumption of these foods. This is done by shaking the stained paper in a heptane solution for about half a minute. N-Heptane is a potentially toxic compound. It was originally chosen as the zero point of the scale because of the availability of very high purity n-heptane, unmixed with other isomers of heptane or other alkanes, distilled from the resin of Jeffrey pine and from the fruit of Pittosporum resiniferum. As a liquid, it is ideal for transport and storage. The 2,2-dimethylpentane isomer can be prepared by reacting tert-butyl chloride with n-propyl magnesium bromide. The linear n-heptane can be obtained from Jeffrey pine oil. In water, both bromine and iodine appear brown. n-Heptane is the straight-chain alkane with the chemical formula H3C(CH2)5CH3 or C7H16.
Structure
Data?1563862127
Synonyms
ValueSource
CH3-[CH2]5-CH3ChEBI
HeptanChEBI
Dipropyl methaneHMDB
DipropylmethaneHMDB
HeptaneHMDB
N-Heptane, ion (1+)MeSH, HMDB
N-HeptaneChEBI
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
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-90.6 °CNot Available
Boiling Point98.00 to 99.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.0034 mg/mL at 25 °CNot Available
LogP4.66Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
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]+122.84531661259
DarkChem[M-H]-117.83831661259
DeepCCS[M+H]+132.28630932474
DeepCCS[M-H]-130.2430932474
DeepCCS[M-2H]-165.68630932474
DeepCCS[M+Na]+140.44630932474
AllCCS[M+H]+126.732859911
AllCCS[M+H-H2O]+122.332859911
AllCCS[M+NH4]+130.832859911
AllCCS[M+Na]+132.032859911
AllCCS[M-H]-134.132859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-142.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-HeptaneCCCCCCC704.1Standard polar33892256
N-HeptaneCCCCCCC701.0Standard non polar33892256
N-HeptaneCCCCCCC687.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - N-Heptane EI-B (Non-derivatized)splash10-0006-9000000000-f0cc7fc3d738a53fb2f42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Heptane EI-B (Non-derivatized)splash10-0006-9000000000-701ce932ab165d8e8bb52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Heptane CI-B (Non-derivatized)splash10-052b-9000000000-cd5fb3334021134f2ac92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Heptane EI-B (Non-derivatized)splash10-0006-9000000000-f0cc7fc3d738a53fb2f42018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Heptane EI-B (Non-derivatized)splash10-0006-9000000000-701ce932ab165d8e8bb52018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-Heptane CI-B (Non-derivatized)splash10-052b-9000000000-cd5fb3334021134f2ac92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Heptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kkc-9100000000-54d45cd9fca3495109452017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Heptane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-002f-9000000000-f1e9fbc0c33d09ed3af02014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 10V, Positive-QTOFsplash10-0udi-0900000000-0d9528de84b11f1ec6bf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 20V, Positive-QTOFsplash10-0udi-2900000000-f021ed32f7b9cdc6c15b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 40V, Positive-QTOFsplash10-052f-9000000000-dcfff968540e615c29802016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 10V, Negative-QTOFsplash10-0002-9000000000-26a47f728c33c4333d1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 20V, Negative-QTOFsplash10-0002-9000000000-238ea0d3b7dc86b143832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 40V, Negative-QTOFsplash10-0002-9000000000-7b67d034dc68406ac86c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 10V, Positive-QTOFsplash10-0pb9-9400000000-e1df3b63528592bd1e352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 20V, Positive-QTOFsplash10-0a4i-9000000000-3b2080aa0487a1674b282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 40V, Positive-QTOFsplash10-052f-9000000000-7924826c9a569fedc90c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 10V, Negative-QTOFsplash10-0002-9000000000-80e849e93a9e1a1307192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 20V, Negative-QTOFsplash10-0002-9000000000-8f0b23f740ece2564fcb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Heptane 40V, Negative-QTOFsplash10-0002-9000000000-41dbc058bfa29e469bb22021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>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 IDFDB005379
KNApSAcK IDC00038346
Chemspider ID8560
KEGG Compound IDNot Available
BioCyc IDCPD-9286
BiGG IDNot Available
Wikipedia LinkHeptane
METLIN IDNot Available
PubChem Compound8900
PDB IDNot Available
ChEBI ID43098
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1249371
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.. .