Record Information
Version1.0
Creation date2010-04-08 22:10:16 UTC
Update date2020-09-17 15:31:04 UTC
Primary IDFDB012627
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNonadecane
DescriptionNonadecane, also known as CH3-[CH2]17-CH3 or nonadekan, is a straight-chain alkane with 19 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons that consist entirely of hydrogen atoms and saturated carbon atoms. Nonadecane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. It has an alkane and bland taste, and has been detected in pomes, watermelons, yellow bell peppers, allspices, and papaya. This could make nonadecane a potential biomarker for the consumption of these foods. Nonadecane is as a component of essential oils isolated from Artemisia armeniaca and rose essential oil from Rosa damascene (PMID: 24459472).
CAS Number629-92-5
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]17-CH3ChEBI
N-NonadecaneChEBI
NonadekanChEBI
Perdeuterated nonadecanceMeSH
N-NONADECANE, 99%HMDB
Unknown branched fragment OF phospholipidHMDB
Unknown phospholipid fragmentHMDB
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-9100000000-5fe3d84ce22ed8bd9a592015-03-01View Spectrum
GC-MSNonadecane, non-derivatized, GC-MS Spectrumsplash10-00dr-9200000000-5a80da60b7967272957dSpectrum
GC-MSNonadecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-7abd4eb0d6279ef16343Spectrum
GC-MSNonadecane, non-derivatized, GC-MS Spectrumsplash10-014i-0190000000-321448047164212e6f1fSpectrum
GC-MSNonadecane, non-derivatized, GC-MS Spectrumsplash10-00dr-9200000000-5a80da60b7967272957dSpectrum
Predicted GC-MSNonadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01oy-7930000000-bcab77cd22cb7a6ce0b4Spectrum
Predicted GC-MSNonadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-542bac8faa6631491c0a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4590000000-213e04b2e4f54bb880dd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9320000000-e47cc0261756e6509e802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-046b873aaf54e3a90eb22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-5df6b379f15a1796fb612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbc-6970000000-2838505a63b2cd30cd5b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2090000000-0698d9c81477a516ecff2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9030000000-014049f502a5089990f22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-1411bdeda5b62c38fb072021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-a4259c09321ba8e383f62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-a4259c09321ba8e383f62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1390000000-b075a52d73ac5fa82b622021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
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
Food Biomarker OntologyNot Available
VMH 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).