Record Information
Version1.0
Creation date2010-04-08 22:10:16 UTC
Update date2018-05-28 23:38:13 UTC
Primary IDFDB012627
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNonadecane
DescriptionIsolated from apple wax. Nonadecane is found in many foods, some of which are pepper (c. annuum), red bell pepper, papaya, and dill.
CAS Number629-92-5
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]17-CH3ChEBI
N-NonadecaneChEBI
NonadekanChEBI
N-NONADECANE, 99%HMDB
Unknown branched fragment OF phospholipidHMDB
Unknown phospholipid fragmentHMDB
Perdeuterated nonadecanceHMDB
N-nonadecanebiospider
Unknown branched fragment OF olipidHMDB
Unknown branched fragment of phospholipidbiospider
Unknown olipid fragmentHMDB
Predicted Properties
PropertyValueSource
Water Solubility8.4e-06 g/LALOGPS
logP9.55ALOGPS
logP8.91ChemAxon
logS-7.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity89.22 m³·mol⁻¹ChemAxon
Polarizability39.76 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC19H40
IUPAC namenonadecane
InChI IdentifierInChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3
InChI KeyLQERIDTXQFOHKA-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCC
Average Molecular Weight268.5209
Monoisotopic Molecular Weight268.31300128
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 stateNot Available
Physical DescriptionNot Available
Mass CompositionC 84.99%; H 15.01%DFC
Melting PointMp 32°DFC
Boiling PointBp30 212°DFC
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-9200000000-5a80da60b7967272957dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-7abd4eb0d6279ef16343View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0190000000-321448047164212e6f1fView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-5a80da60b7967272957dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01oy-7930000000-bcab77cd22cb7a6ce0b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-542bac8faa6631491c0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4590000000-213e04b2e4f54bb880ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9320000000-e47cc0261756e6509e80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-046b873aaf54e3a90eb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-5df6b379f15a1796fb61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbc-6970000000-2838505a63b2cd30cd5bView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4l-9100000000-5fe3d84ce22ed8bd9a59View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID11895
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12401
Pubchem Substance IDNot Available
ChEBI ID32927
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34289
CRC / DFC (Dictionary of Food Compounds) IDHJL34-X:HJL34-X
EAFUS IDNot Available
Dr. Duke IDN-NONADECANE|NONADECANE
BIGG IDNot Available
KNApSAcK IDC00030827
HET IDNot Available
Flavornet ID629-92-5
GoodScent IDrw1069421
SuperScent IDNot Available
Wikipedia IDNonadecane
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
bland
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
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).