Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:11 UTC
Update Date2022-03-07 02:53:02 UTC
HMDB IDHMDB0031583
Secondary Accession Numbers
  • HMDB31583
Metabolite Identification
Common Name3-Methylheptane
Description3-Methylheptane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 3-Methylheptane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 3-methylheptane is considered to be a hydrocarbon lipid molecule. 3-Methylheptane has been detected, but not quantified, in a few different foods, such as herbs and spices, pulses, and tea. This could make 3-methylheptane a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
2-EthylhexaneHMDB
3-Methyl-(S)-heptaneHMDB
3-Methyl-heptaneHMDB
Chemical FormulaC8H18
Average Molecular Weight114.2285
Monoisotopic Molecular Weight114.140850576
IUPAC Name3-methylheptane
Traditional Name3-methylheptane
CAS Registry Number589-81-1
SMILES
CCCCC(C)CC
InChI Identifier
InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3
InChI KeyLAIUFBWHERIJIH-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 effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-100 °CNot Available
Boiling Point118.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.00079 mg/mL at 25 °CNot Available
LogP4.627 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008209
KNApSAcK IDNot Available
Chemspider ID11035
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Methylheptane
METLIN IDNot Available
PubChem Compound11519
PDB IDNot Available
ChEBI ID35547
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1120591
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.. .