Record Information
Version1.0
Creation date2010-04-08 22:09:50 UTC
Update date2020-09-17 15:31:03 UTC
Primary IDFDB011800
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePentadecane
DescriptionPentadecane, also known as CH3-[CH2]13-CH3, is a straight-chain alkane with 15 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Pentadecane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. Pentadecane has an alkane and waxy taste. It has been detected in pepper (c. annuum), papaya, pepper (c. frutescens), green bell peppers, and lemons. This could make pentadecane a potential biomarker for the consumption of these foods.
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-a10927ade9b16f4b45f72014-10-20View Spectrum
GC-MSPentadecane, non-derivatized, GC-MS Spectrumsplash10-00dr-9100000000-452a2a67d79fe39993f4Spectrum
GC-MSPentadecane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-32f5cf10a7d32e3cb81fSpectrum
GC-MSPentadecane, non-derivatized, GC-MS Spectrumsplash10-00dr-9310000000-1f5cf48a39fb43b9e383Spectrum
GC-MSPentadecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-d5a220c9089d2bec52c2Spectrum
GC-MSPentadecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-02e5634c0c5383d948e0Spectrum
GC-MSPentadecane, non-derivatized, GC-MS Spectrumsplash10-0ab9-9000000000-f9490927a6ba7e26d9deSpectrum
GC-MSPentadecane, non-derivatized, GC-MS Spectrumsplash10-03di-7390000000-f509a4515ba26bf8afceSpectrum
GC-MSPentadecane, non-derivatized, GC-MS Spectrumsplash10-00dr-9100000000-452a2a67d79fe39993f4Spectrum
Predicted GC-MSPentadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056u-9700000000-e3df9cb24977e297d781Spectrum
Predicted GC-MSPentadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-adff04b56f884fdb95992016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6590000000-4be3c5d5250705d0dae52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-7f373aa3427210cef22c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-19c1bce08715cbc155102016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-dad82816aaf0289d21a32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-6920000000-846615eefa013fbb3a172016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-8490000000-dce3c98653bd39c5e5f12021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9000000000-5a1018761eb140e8c4fb2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-91e1f893d952c65927552021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-3e54a297cd20416e2d032021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-3e54a297cd20416e2d032021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-3690000000-a413dc902fa03b396eb12021-10-12View 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 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.