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Showing Compound 2,6,10-trimethyldodecane (FDB005822)

Record Information
Version1.0
Creation date2010-04-08 22:06:51 UTC
Update date2025-11-18 23:00:09 UTC
Primary IDFDB005822
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,6,10-trimethyldodecane
Description2,6,10-trimethyldodecane, also known as farnesan, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Thus, 2,6,10-trimethyldodecane is considered to be an isoprenoid lipid molecule. 2,6,10-trimethyldodecane can be found in black walnut, which makes 2,6,10-trimethyldodecane a potential biomarker for the consumption of this food product.
CAS Number3891-98-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
FarnesanChEBI
2,6,10-Trimethyldodecanebiospider
Dodecane, 2,6,10-trimethyl-biospider
Farnesanebiospider
Predicted Properties
PropertyValueSource
Water Solubility4.1e-05 g/LALOGPS
logP7.76ALOGPS
logP6.66ChemAxon
logS-6.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity70.66 m³·mol⁻¹ChemAxon
Polarizability29.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H32
IUPAC name2,6,10-trimethyldodecane
InChI IdentifierInChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3
InChI KeyYFHFHLSMISYUAQ-UHFFFAOYSA-N
Isomeric SMILESCCC(C)CCCC(C)CCCC(C)C
Average Molecular Weight212.4146
Monoisotopic Molecular Weight212.250401024
Classification
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Farsesane sesquiterpenoid
  • Sesquiterpenoid
  • Branched alkane
  • Acyclic alkane
  • Saturated hydrocarbon
  • Alkane
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1390000000-f1210e011e7c03fe76292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-9730000000-4013dd54c352b28e14102016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-7d110c3dd1b56c79809a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-62cbdbf8a8e195c802c22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-9cf689712e38e63f4b512016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06vj-4910000000-ffd5a6c96e0371dbd9732016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03ki-9140000000-30ff995d618b3823ee932021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-9000000000-469062bff6d2d82e975d2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-5f38bc4ad203c461128a2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-3e54a297cd20416e2d032021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-a14a955dd2a471e61ef02021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-2960000000-e405ba0665ffcfbe8aef2021-10-21View Spectrum
NMRNot Available
ChemSpider ID18625
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID19773
Pubchem Substance IDNot Available
ChEBI ID36756
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID2-6-10-TRIMETHYLDODECANE
BIGG IDNot Available
KNApSAcK IDC00011411
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).