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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:52:13 UTC
Update Date2022-03-07 02:55:25 UTC
HMDB IDHMDB0037617
Secondary Accession Numbers
  • HMDB37617
Metabolite Identification
Common Namexi-2,3-Dimethylhexane
Descriptionxi-2,3-Dimethylhexane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Petroleum distillates are also irritating to the skin. xi-2,3-Dimethylhexane is possibly neutral. XI-2,3-dimethylhexane has been detected, but not quantified, in fruits. This could make XI-2,3-dimethylhexane a potential biomarker for the consumption of these foods. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. No indication of carcinogenicity to humans (not listed by IARC). xi-2,3-Dimethylhexane is a potentially toxic compound.
Structure
Data?1563863061
SynonymsNot Available
Chemical FormulaC8H18
Average Molecular Weight114.2285
Monoisotopic Molecular Weight114.140850576
IUPAC Name2,3-dimethylhexane
Traditional Name2,3-dimethylhexane
CAS Registry NumberNot Available
SMILES
CCCC(C)C(C)C
InChI Identifier
InChI=1S/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H3
InChI KeyJXPOLSKBTUYKJB-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
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.007 g/LALOGPS
logP4.59ALOGPS
logP3.71ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.51 m³·mol⁻¹ChemAxon
Polarizability15.91 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]+125.19831661259
DarkChem[M-H]-122.69631661259
DeepCCS[M+H]+133.81230932474
DeepCCS[M-H]-131.56730932474
DeepCCS[M-2H]-167.68130932474
DeepCCS[M+Na]+142.6530932474
AllCCS[M+H]+128.232859911
AllCCS[M+H-H2O]+123.932859911
AllCCS[M+NH4]+132.132859911
AllCCS[M+Na]+133.232859911
AllCCS[M-H]-135.032859911
AllCCS[M+Na-2H]-138.432859911
AllCCS[M+HCOO]-142.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-2,3-DimethylhexaneCCCC(C)C(C)C739.9Standard polar33892256
xi-2,3-DimethylhexaneCCCC(C)C(C)C755.9Standard non polar33892256
xi-2,3-DimethylhexaneCCCC(C)C(C)C754.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - xi-2,3-Dimethylhexane GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9000000000-1f44ef283e1ea12651422017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-2,3-Dimethylhexane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-006x-9000000000-0f4a0fd6e69d491377c12014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 10V, Positive-QTOFsplash10-014i-2900000000-0188ad6b7912b23f7bbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 20V, Positive-QTOFsplash10-014i-7900000000-0d93cfa48e184455eac22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 40V, Positive-QTOFsplash10-05fu-9000000000-ab24ee97250d11f6415c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 10V, Negative-QTOFsplash10-03di-0900000000-1eb378ff2b4520168d532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 20V, Negative-QTOFsplash10-03di-0900000000-599151a1113226b205862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 40V, Negative-QTOFsplash10-03ka-9200000000-c2fda1ede3b9fbe335ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 10V, Positive-QTOFsplash10-00di-9100000000-d16a29259a4e945db6b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 20V, Positive-QTOFsplash10-0596-9000000000-b668fa43564fde84e8a92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 40V, Positive-QTOFsplash10-0abc-9000000000-704f5930e12a2ce14f212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 10V, Negative-QTOFsplash10-03di-0900000000-e85376f8875d5d8518a42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 20V, Negative-QTOFsplash10-03di-0900000000-6d8d9358632e495a04cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 40V, Negative-QTOFsplash10-03di-7900000000-764d683f04aa8a8a158a2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDFDB016730
KNApSAcK IDNot Available
Chemspider ID10963
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11447
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .