Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:10:16 UTC
Update date2018-05-28 23:38:12 UTC
Primary IDFDB012626
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNonacosane
DescriptionConstituent of the leaves of Brassica oleracea (Brussels sprouts) and other plants Nonacosane is a straight-chain hydrocarbon with a molecular formula of C29H60, and the structural formula CH3(CH2)27CH3. It has 1,590,507,121 constitutional isomers. Nonacosane is found in many foods, some of which are cocoa bean, avocado, peach, and coconut.
CAS Number630-03-5
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]27-CH3ChEBI
N-NonacosaneChEBI
N-nonacosanebiospider
Predicted Properties
PropertyValueSource
Water Solubility4.4e-06 g/LALOGPS
logP10.9ALOGPS
logP13.36ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity135.23 m³·mol⁻¹ChemAxon
Polarizability61.27 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC29H60
IUPAC namenonacosane
InChI IdentifierInChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
InChI KeyIGGUPRCHHJZPBS-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Average Molecular Weight408.7867
Monoisotopic Molecular Weight408.46950192
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 85.21%; H 14.79%DFC
Melting PointMp 64°DFC
Boiling PointBp0.05 196-198°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-9300000000-802f5c3606ff42f87e67View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abl-9100000000-1d9663244f481f209c4fView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9300000000-802f5c3606ff42f87e67View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0076-9765000000-eabfec39a3cefdeb44b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-194ed55ed1b4567e0c4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6887900000-f6c1772edf4b6e78ec55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8697000000-4782523d2cad195511bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-e655edc0256e910faaebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000900000-d057fa4da4b4fa723f60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-5579200000-80a13dee560b6a9bb323View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0abc-9210000000-c7a4e1835b5facb50f09View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID11903
ChEMBL IDCHEMBL428955
KEGG Compound IDC08384
Pubchem Compound ID12409
Pubchem Substance IDNot Available
ChEBI ID7613
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34288
CRC / DFC (Dictionary of Food Compounds) IDHJL32-V:HJL32-V
EAFUS IDNot Available
Dr. Duke IDN-NONACOSANE|NONACOSANE
BIGG IDNot Available
KNApSAcK IDC00001260
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNonacosane
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 mutagenicDUKE
anti viral22587 A substance that destroys or inhibits replication of viruses.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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).