Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:06:22 UTC
Update date2018-05-28 23:14:04 UTC
Primary IDFDB004729
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Heptadecane
DescriptionHeptadecane, also known as ch3-[ch2]15-ch3, is a member of the class of compounds known as alkanes. Alkanes are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, heptadecane is considered to be a hydrocarbon lipid molecule. Heptadecane is an alkane tasting compound and can be found in a number of food items such as papaya, orange bell pepper, pepper (spice), and red bell pepper, which makes heptadecane a potential biomarker for the consumption of these food products. Heptadecane can be found primarily in saliva. The unbranched isomer is normal or n-heptadecane, CH3(CH2)15CH3. In the IUPAC nomenclature, the name of this compound is simply heptadecane, since the other isomers are viewed and named as alkyl-substituted versions of smaller alkanes .
CAS Number629-78-7
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]15-CH3ChEBI
HeptadekanChEBI
N-HeptadecaneChEBI
Heptadecanebiospider
Heptadecane-CPDbiospider
n-HEPTADECANE, 99%biospider
Normal-heptadecanebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.4e-05 g/LALOGPS
logP9.01ALOGPS
logP8.02ChemAxon
logS-7.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity80.02 m³·mol⁻¹ChemAxon
Polarizability35.48 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC17H36
IUPAC nameheptadecane
InChI IdentifierInChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
InChI KeyNDJKXXJCMXVBJW-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCC
Average Molecular Weight240.4677
Monoisotopic Molecular Weight240.281701152
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point22 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-e60236cd7af59c7681fcView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-4a1e4072537ab44135b1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-415b614e80029b0ad229View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-1190000000-a6359ab2d935d5122c82View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-e60236cd7af59c7681fcView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06tf-7910000000-267d2ca562575b9c866aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-9d54d5ad8d06d03023a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-6790000000-2d10e1557faf364866fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-c135251d8917220e86b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-205429686eae7febb7f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-d567700875da9d2c7809View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-6950000000-d0eadf13d426de10b40aView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0abc-9100000000-2907bb734486b688a95fView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDN-HEPTADECANE|HEPTADECANE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID629-78-7
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
alkane
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).