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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:11:26 UTC
Update Date2022-03-07 02:57:02 UTC
HMDB IDHMDB0041501
Secondary Accession Numbers
  • HMDB41501
Metabolite Identification
Common NameIsopentadecane
DescriptionIsopentadecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Isopentadecane has been detected, but not quantified in, alcoholic beverages and fruits. This could make isopentadecane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isopentadecane.
Structure
Data?1563863670
Synonyms
ValueSource
2-Methyl-tetradecaneHMDB
C13-16 IsoparaffinHMDB
C13-16-iso-AlkanesHMDB
Chemical FormulaC15H32
Average Molecular Weight212.4146
Monoisotopic Molecular Weight212.250401024
IUPAC Name2-methyltetradecane
Traditional Name2-methyltetradecane
CAS Registry Number1560-95-8
SMILES
CCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C15H32/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h15H,4-14H2,1-3H3
InChI KeyKUVMKLCGXIYSNH-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-8.3 °CNot Available
Boiling Point261.00 to 262.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.0033 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP8.194 (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 IDFDB021473
KNApSAcK IDC00055633
Chemspider ID14533
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15268
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1466691
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.. .