Record Information
Version1.0
Creation date2010-04-08 22:07:10 UTC
Update date2020-09-17 15:32:06 UTC
Primary IDFDB006490
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePentatriacontane
DescriptionPentatriacontane is a long-chain hydrocarbon containing 35 carbons. 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 therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, pentatriacontane is considered to be a hydrocarbon lipid molecule. Pentatriacontane is a very hydrophobic molecule, totally insoluble in water, and completely neutral. Pentatriacontane exists as a waxy solid. It is a naturally occurring compound that is found in parsley, several plant essential oils and in Candelilla wax. Candelilla wax is a wax derived from the leaves of the small Candelilla shrub native to northern Mexico and the southwestern United States. The Candelilla shrub is a member of the Euphorbia plant genus, from the family Euphorbiaceae. Candelilla wax is used as a food additive and a glazing agent. It also used in cosmetic industry, as a component of lip balms and lotion bars. One of its major uses is as a binder for chewing gums. Candelilla wax can be used as a substitute for carnauba wax and beeswax. It is also used for making varnish.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
N-pentatriacontanebiospider
Pentatriacontane (8ci)(9ci)biospider
Predicted Properties
PropertyValueSource
Water Solubility4.8e-06 g/LALOGPS
logP11.19ALOGPS
logP16.02ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity162.84 m³·mol⁻¹ChemAxon
Polarizability74.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC35H72
IUPAC namepentatriacontane
InChI IdentifierInChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
InChI KeyVHQQPFLOGSTQPC-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Average Molecular Weight492.9462
Monoisotopic Molecular Weight492.563402304
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
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point75 oC
Boiling PointNot Available
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
GC-MSPentatriacontane, non-derivatized, GC-MS Spectrumsplash10-00dr-9400000000-3dfab2180ac131aed94bSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000900000-b557776518182aee80cbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-4555900000-f1aba02c219b5ee52f5bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-7799500000-6dd866e0c2bd19dee893Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-01a17441a07433aaa531Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000900000-e4881c255a36de4f97f7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-3666900000-ff1e027ba0a5623f4536Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2000900000-941241a5b534bff35269Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9000500000-b5ba84c1c1d8c271b66dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-d20a894d6e58c506c441Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-ab2d5c8a477f70bca162Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000900000-bdf3d9923ab4011010aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1101900000-7806d5c3e973f6bc3244Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12413
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDPENTATRIACONTANE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
herbistatDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
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).