Record Information
Version1.0
Creation date2010-04-08 22:11:48 UTC
Update date2019-11-26 03:11:31 UTC
Primary IDFDB015364
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name7-Ethyl-3,6-dihydro-1,4-dimethylazulene
Description7-Ethyl-3,6-dihydro-1,4-dimethylazulene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 7-Ethyl-3,6-dihydro-1,4-dimethylazulene has been detected, but not quantified in, alcoholic beverages and herbs and spices. This could make 7-ethyl-3,6-dihydro-1,4-dimethylazulene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Ethyl-3,6-dihydro-1,4-dimethylazulene.
CAS Number18454-88-1
Structure
Thumb
Synonyms
SynonymSource
3,6-DihydrochamazuleneHMDB
7-Ethyl-3,6-dihydro-1,4-dimethylazulenedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP5.46ALOGPS
logP3.31ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)15.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity65.48 m³·mol⁻¹ChemAxon
Polarizability23.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H18
IUPAC name5-ethyl-3,8-dimethyl-1,7-dihydroazulene
InChI IdentifierInChI=1S/C14H18/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h6-7,9H,4-5,8H2,1-3H3
InChI KeyIYOUDNRQMJGGQI-UHFFFAOYSA-N
Isomeric SMILESCCC1=CCC(C)=C2CC=C(C)C2=C1
Average Molecular Weight186.2927
Monoisotopic Molecular Weight186.140850576
Classification
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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 90.26%; H 9.74%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-MS7-Ethyl-3,6-dihydro-1,4-dimethylazulene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-0900000000-242c9a54d5a47f7c55b2Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-8d117519c6e441772e14Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-a81105e80448764f94beSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ul0-7900000000-01401cba858dd3690665Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-68b16cb9dcbab0ec77aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-31af8831ec6b96de250cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-2900000000-4455433e1184c3844b69Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-c3a14150fb2b1f76629aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-eb2454199dbd580c4ad0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004r-8900000000-51ce559ba067c3a63c71Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-5cef2fd260b03444fe6bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-5cef2fd260b03444fe6bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0900000000-c6a5da67675fcc0be9f4Spectrum
NMRNot Available
ChemSpider ID30777162
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36471
CRC / DFC (Dictionary of Food Compounds) IDJZV81-L:JZV83-N
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00021037
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