Nonadecane (CHEM022790)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:53:14 UTC
Update Date2016-11-09 01:17:34 UTC
Accession NumberCHEM022790
Identification
Common NameNonadecane
ClassSmall Molecule
DescriptionA straight-chain alkane with 19 carbon atoms. It has been found as a component of essential oils isolated from Artemisia armeniaca.
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Feces
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]17-CH3ChEBI
N-NonadecaneChEBI
NonadekanChEBI
Perdeuterated nonadecanceMeSH
N-NONADECANE, 99%HMDB
Unknown branched fragment OF phospholipidHMDB
Unknown phospholipid fragmentHMDB
Chemical FormulaC19H40
Average Molecular Mass268.521 g/mol
Monoisotopic Mass268.313 g/mol
CAS Registry Number629-92-5
IUPAC Namenonadecane
Traditional Namenonadecane
SMILESCCCCCCCCCCCCCCCCCCC
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
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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 FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-5a80da60b7967272957dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-7abd4eb0d6279ef16343Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0190000000-321448047164212e6f1fSpectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-5a80da60b7967272957dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01oy-7930000000-bcab77cd22cb7a6ce0b4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-542bac8faa6631491c0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4590000000-213e04b2e4f54bb880ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9320000000-e47cc0261756e6509e80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-046b873aaf54e3a90eb2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-5df6b379f15a1796fb61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbc-6970000000-2838505a63b2cd30cd5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2090000000-0698d9c81477a516ecffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9030000000-014049f502a5089990f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-1411bdeda5b62c38fb07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-a4259c09321ba8e383f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-a4259c09321ba8e383f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1390000000-b075a52d73ac5fa82b62Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9100000000-5fe3d84ce22ed8bd9a59Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0034289
FooDB IDFDB012627
Phenol Explorer IDNot Available
KNApSAcK IDC00030827
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNonadecane
Chemspider ID11895
ChEBI ID32927
PubChem Compound ID12401
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22724515
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23949856
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24459478
4. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.