Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:10:04 UTC
Update date2018-05-28 23:35:13 UTC
Primary IDFDB012240
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDotriacontane
DescriptionConstituent of Mentha aquatica (water mint). Dotriacontane is found in many foods, some of which are papaya, coconut, garden tomato (variety), and tea.
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
Bioavailability0ChemAxon
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
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 Key
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9300000000-8577d09fa353415a0cecView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9300000000-8577d09fa353415a0cecView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0076-9887200000-a67e6b6ae47f17f813aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-9c9f73d94bbf095db07eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-5777900000-0414f587a458a902e8b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-7799200000-7674fae233a13b6ab7daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-42b2440a289ec16559a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000900000-1deb8be43fb4cd9dd021View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001m-5779600000-bebaa449b7978d5cad33View in MoNA
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
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).