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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:37:35 UTC
Update Date2022-03-07 03:17:57 UTC
HMDB IDHMDB0062598
Secondary Accession Numbers
  • HMDB62598
Metabolite Identification
Common Name4,6-dimethyldodecane
Description4,6-dimethyldodecane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 4,6-dimethyldodecane is considered to be a hydrocarbon lipid molecule. 4,6-dimethyldodecane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1563866334
SynonymsNot Available
Chemical FormulaC14H30
Average Molecular Weight198.394
Monoisotopic Molecular Weight198.234750966
IUPAC Name4,6-dimethyldodecane
Traditional Name4,6-dimethyldodecane
CAS Registry NumberNot Available
SMILES
CCCCCCC(C)CC(C)CCC
InChI Identifier
InChI=1S/C14H30/c1-5-7-8-9-11-14(4)12-13(3)10-6-2/h13-14H,5-12H2,1-4H3
InChI KeyFNUQJWPIADDMRS-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
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility6.2e-05 g/lALOGPS
LogP7.72ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP7.72ALOGPS
logP6.37ChemAxon
logS-6.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity66.11 m³·mol⁻¹ChemAxon
Polarizability28.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.88331661259
DarkChem[M-H]-150.51931661259
DeepCCS[M+H]+158.83930932474
DeepCCS[M-H]-154.8730932474
DeepCCS[M-2H]-192.66930932474
DeepCCS[M+Na]+168.33330932474
AllCCS[M+H]+159.232859911
AllCCS[M+H-H2O]+155.632859911
AllCCS[M+NH4]+162.532859911
AllCCS[M+Na]+163.532859911
AllCCS[M-H]-160.832859911
AllCCS[M+Na-2H]-162.532859911
AllCCS[M+HCOO]-164.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,6-dimethyldodecaneCCCCCCC(C)CC(C)CCC1279.2Standard polar33892256
4,6-dimethyldodecaneCCCCCCC(C)CC(C)CCC1297.1Standard non polar33892256
4,6-dimethyldodecaneCCCCCCC(C)CC(C)CCC1297.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-dimethyldodecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dr-6900000000-aa169abdebe0fbc614512017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-dimethyldodecane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-dimethyldodecane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 10V, Negative-QTOFsplash10-0002-0900000000-c04b647f61047160f5302017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 20V, Negative-QTOFsplash10-0002-0900000000-1211f3781bfdd12703be2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 40V, Negative-QTOFsplash10-02cs-2900000000-9c9497bc9b517ab835372017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 10V, Negative-QTOFsplash10-0002-0900000000-918de0f624032951fb6e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 20V, Negative-QTOFsplash10-0002-0900000000-2459d0be08396d14ee462021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 40V, Negative-QTOFsplash10-004j-2900000000-d42b543a7bb92b5489eb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 10V, Positive-QTOFsplash10-0002-0900000000-4859c49e45342cf071572017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 20V, Positive-QTOFsplash10-002k-6900000000-d9c437d8eeb9763941fe2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 40V, Positive-QTOFsplash10-0596-9100000000-45109f01b5b55ebd534e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 10V, Positive-QTOFsplash10-0229-9400000000-72d4bf9b9c9b01a2b1402021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 20V, Positive-QTOFsplash10-074u-9100000000-f9655c13ca83f8b8d2c32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4,6-dimethyldodecane 40V, Positive-QTOFsplash10-052f-9000000000-603ec5553108f0a46e702021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound545627
PDB IDNot Available
ChEBI ID84249
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 ReferencesNot Available