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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:08 UTC
Update Date2022-03-07 02:52:15 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
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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
Predicted Chromatographic Properties
Spectra
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.. .