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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:36:45 UTC
Update Date2019-07-23 06:21:20 UTC
HMDB IDHMDB0036471
Secondary Accession Numbers
  • HMDB36471
Metabolite Identification
Common 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.
Structure
Data?1563862880
Synonyms
ValueSource
3,6-DihydrochamazuleneHMDB
Chemical FormulaC14H18
Average Molecular Weight186.2927
Monoisotopic Molecular Weight186.140850576
IUPAC Name5-ethyl-3,8-dimethyl-1,7-dihydroazulene
Traditional Name7-ethyl-1,4-dimethyl-3,5-dihydroazulene
CAS Registry Number18454-88-1
SMILES
CCC1=CCC(C)=C2CC=C(C)C2=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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:

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Molecular 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
Predicted Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference
DarkChem[M+H]+PredictedNot Available145.13931661259
DarkChem[M-H]-PredictedNot Available143.45831661259

Retention Indices

Underivatized

Not Available

Derivatized

Not Available
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-0900000000-242c9a54d5a47f7c55b22017-09-01View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-8d117519c6e441772e142015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-a81105e80448764f94be2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ul0-7900000000-01401cba858dd36906652015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-68b16cb9dcbab0ec77ae2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-31af8831ec6b96de250c2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066r-2900000000-4455433e1184c3844b692015-04-25View Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB015364
KNApSAcK IDC00021037
Chemspider ID30777162
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751995
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .