Record Information
Version1.0
Creation date2010-04-08 22:10:28 UTC
Update date2019-11-26 03:07:50 UTC
Primary IDFDB012994
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene
Description(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene, also known as TMTT, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene is possibly neutral.
CAS Number62235-06-7
Structure
Thumb
Synonyms
SynonymSource
(3E,7E)-4,8,12-Trimethyltrideca-1,3,7,11-tetraeneHMDB
4,8,12-Trimethyl-1,3,7,11-tridecatetraeneHMDB
4,8,12-Trimethyl-1,3E,7E,11-tridecatetraeneHMDB
4,8,12-Trimethyltrideca-1,3,7,11-tetraeneHMDB
TMTTHMDB
(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraeneMeSH
(3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenebiospider
4,8,12-trimethyl-1,3,7,11-tridecatetraenebiospider
4,8,12-trimethyltrideca-1,3,7,11-tetraenebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0034 g/LALOGPS
logP6.07ALOGPS
logP5.58ChemAxon
logS-4.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity77.86 m³·mol⁻¹ChemAxon
Polarizability28.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H26
IUPAC name(3E,7Z)-4,8,12-trimethyltrideca-1,3,7,11-tetraene
InChI IdentifierInChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13-
InChI KeyCWLVBFJCJXHUCF-ZAYWLTRMSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C/CC\C(C)=C\C=C
Average Molecular Weight218.3776
Monoisotopic Molecular Weight218.203450832
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
  • Alkatetraene
  • Branched unsaturated hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 88.00%; H 12.00%DFC
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-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-066r-9820000000-c79be6a712ad045cf2d8Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2790000000-5ee27e3ac784b8a906aaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-6910000000-53260014ee9ab408c96dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9200000000-af1659b8c9db6df0cc45Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-5110fee5c7c72ae25e30Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0190000000-74f46ed232441b5c5affSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ldi-4920000000-50c86c6cad50346ffc42Spectrum
NMRNot Available
ChemSpider ID30777057
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6443227
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34498
CRC / DFC (Dictionary of Food Compounds) IDHNR80-O:HNR81-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00022165
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.