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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:08 UTC
Update Date2021-10-13 06:02:25 UTC
HMDB IDHMDB0029701
Secondary Accession Numbers
  • HMDB29701
Metabolite Identification
Common Name2-Methyloctacosane
Description2-Methyloctacosane, also known as isononacosane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2-methyloctacosane is considered to be a hydrocarbon. Based on a literature review very few articles have been published on 2-Methyloctacosane.
Structure
Data?1582753453
Synonyms
ValueSource
2-Methyl-octacosaneHMDB
IsononacosaneHMDB
Chemical FormulaC29H60
Average Molecular Weight408.7867
Monoisotopic Molecular Weight408.46950192
IUPAC Name2-methyloctacosane
Traditional Name2-methyloctacosane
CAS Registry Number1560-98-1
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3
InChI KeyYGCGPCUUTAKOEU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point413.00 to 414.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility3.2e-10 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP15.981 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.8e-06 g/LALOGPS
logP10(10.89) g/LALOGPS
logP10(13.2) g/LChemAxon
logS10(-8) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity135.18 m³·mol⁻¹ChemAxon
Polarizability61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+212.87331661259
DarkChem[M-H]-214.19431661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethyloctacosaneCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C2848.1Standard polar33892256
2-MethyloctacosaneCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C2881.7Standard non polar33892256
2-MethyloctacosaneCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C2865.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyloctacosane GC-MS (Non-derivatized) - 70eV, Positivesplash10-01y5-7974000000-bfb68de9e19585ca7ae62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyloctacosane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctacosane 10V, Positive-QTOFsplash10-0a4i-1111900000-3b8a7a7764d7508a64832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctacosane 20V, Positive-QTOFsplash10-0a4i-7896300000-b5791ddde1b1d17dc8732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctacosane 40V, Positive-QTOFsplash10-0pbc-9486000000-f9f1323b2fd4701493802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctacosane 10V, Negative-QTOFsplash10-0a4i-0000900000-71034ae0e6ec95aeb86e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctacosane 20V, Negative-QTOFsplash10-0a4i-0000900000-a75275dc8d68e087631f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctacosane 40V, Negative-QTOFsplash10-0pbc-5698000000-428a239b0a67e2daaa122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctacosane 10V, Positive-QTOFsplash10-0a4i-2000900000-a5d30729b616efdbdc082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctacosane 20V, Positive-QTOFsplash10-0a4i-9001300000-002245af51d179b4d2e62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctacosane 40V, Positive-QTOFsplash10-0a4l-9000000000-392898a516e390d0b9cb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctacosane 10V, Negative-QTOFsplash10-0a4i-0000900000-966c20cc8a99f1ef091d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctacosane 20V, Negative-QTOFsplash10-0a4i-0000900000-966c20cc8a99f1ef091d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyloctacosane 40V, Negative-QTOFsplash10-0a4i-3309700000-fed826a38568de229f542021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000891
KNApSAcK IDC00052546
Chemspider ID452835
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519147
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1514551
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .