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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
Data?1563862143
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
Disposition

Biological location

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
PropertyValueSource
Water Solubility0.0047 g/LALOGPS
logP4.82ALOGPS
logP3.86ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.56 m³·mol⁻¹ChemAxon
Polarizability16.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.15431661259
DarkChem[M-H]-122.65131661259
DeepCCS[M+H]+136.41630932474
DeepCCS[M-H]-134.27630932474
DeepCCS[M-2H]-170.13630932474
DeepCCS[M+Na]+145.08730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-MethylheptaneCCCCC(C)CC777.1Standard polar33892256
3-MethylheptaneCCCCC(C)CC772.8Standard non polar33892256
3-MethylheptaneCCCCC(C)CC771.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Methylheptane CI-B (Non-derivatized)splash10-08fr-9600000000-b6f5cb1d2e616b01ee932017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Methylheptane CI-B (Non-derivatized)splash10-08fr-9600000000-b6f5cb1d2e616b01ee932018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylheptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4v-9000000000-315960b02095f85df58d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylheptane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylheptane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-822b8f417f18da81f07f2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 10V, Positive-QTOFsplash10-014i-1900000000-aad653cdbaacc5cc80fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 20V, Positive-QTOFsplash10-014i-8900000000-65e884dd87ae895787d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 40V, Positive-QTOFsplash10-052f-9000000000-afc71085d822759a47e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 10V, Negative-QTOFsplash10-03di-0900000000-de4ccc0beb543af81cca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 20V, Negative-QTOFsplash10-03di-0900000000-e120b0e33aff30653b862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 40V, Negative-QTOFsplash10-06r5-9200000000-ae2442b8e5fbc60ebd142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 10V, Positive-QTOFsplash10-0a4l-9000000000-0c5c5b0123b201a01ecf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 20V, Positive-QTOFsplash10-0a4i-9000000000-81d877324c583035662a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 40V, Positive-QTOFsplash10-0006-9000000000-0c5a8e790f719bdc4d6f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 10V, Negative-QTOFsplash10-03di-0900000000-e85376f8875d5d8518a42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 20V, Negative-QTOFsplash10-03di-0900000000-7f4fa004fea60c3d18b72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylheptane 40V, Negative-QTOFsplash10-08fs-9400000000-eccdf5aa63e74c4c86a22021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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.. .