(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene (CHEM029597)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:16:20 UTC
Update Date2016-11-09 01:18:54 UTC
Accession NumberCHEM029597
Identification
Common Name(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene
ClassSmall Molecule
Description(6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene is a constituent of Tolu balsam (Myroxylon balsamum var. balsamum). (6alpha,7alpha,10alpha)-1(5),3-Aromadendradiene is a flavouring agent
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(6a,7a,10a)-1(5),3-AromadendradieneGenerator
(6Α,7α,10α)-1(5),3-aromadendradieneGenerator
1(5),3-AromadendradieneHMDB
Chemical FormulaC15H22
Average Molecular Mass202.335 g/mol
Monoisotopic Mass202.172 g/mol
CAS Registry Number111778-06-4
IUPAC Name1,1,4,7-tetramethyl-1H,1aH,2H,3H,4H,5H,7bH-cyclopropa[e]azulene
Traditional Name1,1,4,7-tetramethyl-1aH,2H,3H,4H,5H,7bH-cyclopropa[e]azulene
SMILESCC1CCC2C(C3=C1CC=C3C)C2(C)C
InChI IdentifierInChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,9,12,14H,6-8H2,1-4H3
InChI KeyYBLUUFTVJWBMRJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as azulenes. These are polycyclic aromatic compounds containing the azulene skeleton, which consists of the cyclopentadiene ring fused to a cycloheptadiene ring.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentAzulenes
Alternative Parents
Substituents
  • Azulene
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.055 g/LALOGPS
logP4.7ALOGPS
logP3.64ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)15.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.35 m³·mol⁻¹ChemAxon
Polarizability25.59 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0cdr-2900000000-d3ea10d9b23512232ae4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0290000000-e7663baaa99aa4c7857cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2980000000-d83ec2ef324f3fbf001bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-8900000000-9247b3ca5d7c7844ad17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-89acc32263f896870bc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0190000000-3a6ae6a68430fd244fe7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-3900000000-aaba5d70d30dc2db8ddbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0900000000-aec6ff6c96b0b2116295Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1190000000-ba8f2068071b3fdc4a12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pdi-6930000000-83971ec513f95aeca94cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056u-9800000000-a506336a4554ca561845Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0035707
FooDB IDFDB014429
Phenol Explorer IDNot Available
KNApSAcK IDC00021203
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013999
ChEBI IDNot Available
PubChem Compound ID13892028
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.