Record Information
Version1.0
Creation date2010-04-08 22:04:59 UTC
Update date2015-07-20 21:40:43 UTC
Primary IDFDB001480
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHentriacontane
DescriptionHentriacontane, also called untriacontane, is a solid, long-chain alkane hydrocarbon with the structural formula CH3(CH2)29CH3. It is found in a variety of plants, including peas (pisum sativum), gum arabic (acacia senegal) and others, and also comprises about 8-9% of beeswax. It has 10,660,307,791 constitutional isomers.
CAS Number630-04-6
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]29-CH3ChEBI
HentriacontanChEBI
N-HentriacontaneChEBI
Predicted Properties
PropertyValueSource
Water Solubility4.2e-06 g/LALOGPS
logP11.01ALOGPS
logP14.25ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity144.43 m³·mol⁻¹ChemAxon
Polarizability65.61 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC31H64
IUPAC namehentriacontane
InChI IdentifierInChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
InChI KeyIUJAMGNYPWYUPM-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Average Molecular Weight436.8399
Monoisotopic Molecular Weight436.500802048
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 CompositionNot Available
Melting Point67.9 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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9400000000-0110d9d07cbae4ff1cbaView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9400000000-0110d9d07cbae4ff1cbaView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0076-9877000000-d212ea79de06006da97cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000900000-9c9a5dada8c188239368View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-6888900000-ae7041af8be073391673View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8689000000-53058733d9f596c79c4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-212b65f9b9745ef447fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000900000-76a2da826326b0928a33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-4669500000-f666714c0cb703ae23e2View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4l-9100000000-e2e1b3c01c61d96faf79View in MoNA
ChemSpider ID11904
ChEMBL IDCHEMBL257490
KEGG Compound IDC08376
Pubchem Compound ID12410
Pubchem Substance IDNot Available
ChEBI ID5659
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30092
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDHENTRIACONTANE|N-HENTRIACONTANE
BIGG IDNot Available
KNApSAcK IDC00001250
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDHentriacontane
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
anti inflammatory35472 A substance that reduces or suppresses inflammation.DUKE
cosmetic64857 The role played by a substance in enhancing the appearance or odour of the human body; a name given to the substance itself or to a component of it.DUKE
diuretic35498 An agent that promotes the excretion of urine through its effects on kidney function.DUKE
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).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.