Record Information
Version1.0
Creation date2010-04-08 22:10:04 UTC
Update date2019-11-26 03:06:27 UTC
Primary IDFDB012240
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDotriacontane
DescriptionDotriacontane, also known as dotriacontane or CH3-[CH2]30-CH3, 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, dotriacontane is considered to be a hydrocarbon lipid molecule. Dotriacontane exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. Dotriacontane has been detected, but not quantified in, several different foods, such as coconuts, garden tomato (var.), papaya, and tea. This could make dotriacontane a potential biomarker for the consumption of these foods.
CAS Number544-85-4
Structure
Thumb
Synonyms
SynonymSource
BicetylChEBI
CH3-[CH2]30-CH3ChEBI
N-DotriacontaneChEBI
DicetylHMDB
LacceranHMDB
N-dotriacontanebiospider
Predicted Properties
PropertyValueSource
Water Solubility4.4e-06 g/LALOGPS
logP11.07ALOGPS
logP14.69ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity149.03 m³·mol⁻¹ChemAxon
Polarizability67.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC32H66
IUPAC namedotriacontane
InChI IdentifierInChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChI KeyQHMGJGNTMQDRQA-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Average Molecular Weight450.8664
Monoisotopic Molecular Weight450.516452112
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:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 85.25%; H 14.75%DFC
Melting PointMp 74-75°DFC
Boiling PointBp1.5 245°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
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9300000000-8577d09fa353415a0cecJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9300000000-8577d09fa353415a0cecJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0076-9887200000-a67e6b6ae47f17f813aaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-9c9f73d94bbf095db07eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-5777900000-0414f587a458a902e8b4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-7799200000-7674fae233a13b6ab7daJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-42b2440a289ec16559a1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000900000-1deb8be43fb4cd9dd021JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001m-5779600000-bebaa449b7978d5cad33JSpectraViewer
ChemSpider ID10542
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11008
Pubchem Substance IDNot Available
ChEBI ID36020
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34005
CRC / DFC (Dictionary of Food Compounds) IDHFH36-D:HFH36-D
EAFUS IDNot Available
Dr. Duke IDN-DOTRIACONTANE
BIGG IDNot Available
KNApSAcK IDC00034834
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDDotriacontane
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
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).