Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:56 UTC
Update Date2021-09-14 15:43:40 UTC
HMDB IDHMDB0061806
Secondary Accession Numbers
  • HMDB61806
Metabolite Identification
Common Name3,3,5-Trimethylheptane
Description3,3,5-Trimethylheptane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 3,3,5-Trimethylheptane is possibly neutral.
Structure
Data?1563866233
SynonymsNot Available
Chemical FormulaC10H22
Average Molecular Weight142.2817
Monoisotopic Molecular Weight142.172150704
IUPAC Name3,3,5-trimethylheptane
Traditional Nameheptane, 3,3,5-trimethyl-
CAS Registry NumberNot Available
SMILES
CCC(C)CC(C)(C)CC
InChI Identifier
InChI=1S/C10H22/c1-6-9(3)8-10(4,5)7-2/h9H,6-8H2,1-5H3
InChI KeyVRVRZZWPKABUOE-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

Biological location

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 Solubility0.0015 g/LALOGPS
logP10(5.6) g/LALOGPS
logP10(4.45) g/LChemAxon
logS10(-5) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.58 m³·mol⁻¹ChemAxon
Polarizability19.52 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]+134.5631661259
DarkChem[M-H]-132.10231661259
DeepCCS[M+H]+144.0630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,3,5-TrimethylheptaneCCC(C)CC(C)(C)CC867.5Standard polar33892256
3,3,5-TrimethylheptaneCCC(C)CC(C)(C)CC904.5Standard non polar33892256
3,3,5-TrimethylheptaneCCC(C)CC(C)(C)CC917.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,3,5-Trimethylheptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0729-9400000000-7e2f44f07ac02147b5612017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,3,5-Trimethylheptane 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 - 3,3,5-Trimethylheptane 10V, Positive-QTOFsplash10-0006-0900000000-dc8a4f5ef7f457b6bb9e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 20V, Positive-QTOFsplash10-0006-6900000000-d01d61e1d2a4f99655f32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 40V, Positive-QTOFsplash10-0a4i-9000000000-c19add765b76525698aa2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 10V, Negative-QTOFsplash10-0006-0900000000-a2264f183502ea13085d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 20V, Negative-QTOFsplash10-0006-0900000000-bf798b39d78977346cb52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 40V, Negative-QTOFsplash10-0bvl-5900000000-5350ecd7b5114944ef542017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 10V, Positive-QTOFsplash10-05fr-9000000000-1a830e2058d5d844abf42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 20V, Positive-QTOFsplash10-05fr-9000000000-c929707f03c6418520b22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 40V, Positive-QTOFsplash10-0abc-9000000000-3e7029cae2d407e1d19f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 10V, Negative-QTOFsplash10-0006-0900000000-13ee864c22c4eb290bec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 20V, Negative-QTOFsplash10-0006-0900000000-13ee864c22c4eb290bec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3,5-Trimethylheptane 40V, Negative-QTOFsplash10-01ox-2900000000-9b25c650d326bcebcdb82021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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 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 Compound23544
PDB IDNot Available
ChEBI ID88584
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. Wikipedia [Link]