Record Information
Version1.0
Creation date2010-04-08 22:09:50 UTC
Update date2019-11-27 17:19:05 UTC
Primary IDFDB011800
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePentadecane
DescriptionPentadecane, also known as ch3-[ch2]13-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, pentadecane is considered to be a hydrocarbon lipid molecule. Pentadecane is an alkane and waxy tasting compound and can be found in a number of food items such as dill, papaya, yellow bell pepper, and pepper (c. annuum), which makes pentadecane a potential biomarker for the consumption of these food products. Pentadecane can be found primarily in saliva. Pentadecane is a non-carcinogenic (not listed by IARC) potentially toxic compound. Pentadecane is an alkane hydrocarbon with the chemical formula C15H32 .
CAS Number629-62-9
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]13-CH3ChEBI
N-PentadecaneChEBI
PentadekanChEBI
ghl.PD_Mitscher_leg0.43biospider
MYSbiospider
N-pentadecanebiospider
Predicted Properties
PropertyValueSource
Water Solubility3.6e-05 g/LALOGPS
logP8.17ALOGPS
logP7.13ChemAxon
logS-6.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity70.82 m³·mol⁻¹ChemAxon
Polarizability31.21 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H32
IUPAC namepentadecane
InChI IdentifierInChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
InChI KeyYCOZIPAWZNQLMR-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCC
Average Molecular Weight212.4146
Monoisotopic Molecular Weight212.250401024
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
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionC 84.82%; H 15.18%DFC
Melting PointMp 10°DFC
Boiling PointBp10 136°DFC
Experimental Water Solubility7.6e-08 mg/mL at 25 oCCOATES,M et al. (1985)
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-9100000000-452a2a67d79fe39993f4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-32f5cf10a7d32e3cb81fView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00dr-9310000000-1f5cf48a39fb43b9e383View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-d5a220c9089d2bec52c2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-02e5634c0c5383d948e0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9000000000-f9490927a6ba7e26d9deView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-03di-7390000000-f509a4515ba26bf8afceView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9100000000-452a2a67d79fe39993f4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9700000000-e3df9cb24977e297d781View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-adff04b56f884fdb9599View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6590000000-4be3c5d5250705d0dae5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-7f373aa3427210cef22cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-19c1bce08715cbc15510View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-dad82816aaf0289d21a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-6920000000-846615eefa013fbb3a17View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-a10927ade9b16f4b45f7View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC08388
Pubchem Compound ID12391
Pubchem Substance IDNot Available
ChEBI ID28897
Phenol-Explorer IDNot Available
DrugBank IDDB03715
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDGZG81-H:GZG81-H
EAFUS IDNot Available
Dr. Duke IDN-PENTADECANE|PENTADECANE
BIGG IDNot Available
KNApSAcK IDC00001265
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID629-62-9
GoodScent IDrw1272391
SuperScent IDNot Available
Wikipedia IDPentadecane
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
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.