Back to Compounds

Showing Compound 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone (FDB012267)

Record Information
Version1.0
Creation date2010-04-08 22:10:05 UTC
Update date2019-11-26 03:06:30 UTC
Primary IDFDB012267
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone
Description2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone has been detected, but not quantified in, root vegetables. This could make 2-(3,7-dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone.
CAS Number121379-44-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0036 g/LALOGPS
logP4.49ALOGPS
logP4.46ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)7.77ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity92.95 m³·mol⁻¹ChemAxon
Polarizability35.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H26O3
IUPAC name1-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-6-methoxyphenyl}ethan-1-one
InChI IdentifierInChI=1S/C19H26O3/c1-13(2)7-6-8-14(3)9-10-16-11-17(21)12-18(22-5)19(16)15(4)20/h7,9,11-12,21H,6,8,10H2,1-5H3/b14-9+
InChI KeyJUCDMGAOGQOSAG-NTEUORMPSA-N
Isomeric SMILESCOC1=C(C(C)=O)C(C\C=C(/C)CCC=C(C)C)=CC(O)=C1
Average Molecular Weight302.4079
Monoisotopic Molecular Weight302.188194698
Classification
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Aromatic monoterpenoid
  • Methoxyphenol
  • Monocyclic monoterpenoid
  • Monoterpenoid
  • Acetophenone
  • Phenoxy compound
  • Anisole
  • Benzoyl
  • Methoxybenzene
  • Phenol ether
  • Aryl alkyl ketone
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kr-4290000000-424592b126e95be666a3Spectrum
Predicted GC-MS2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-7129000000-4d63bc4e48e0d035f45aSpectrum
Predicted GC-MS2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0369000000-e4921474d403fbfd748c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0g4i-5972000000-012ec183277698f78d772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9430000000-879161a2dec6dddb0f032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0019000000-9f2e36da1df3eec3bee72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0089000000-ca9b28fa8f91bcf44d762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-1090000000-3e3b2cb6f44e8a5145d72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufr-1937000000-271874b31d0100228da42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ta-2920000000-9c882120b825bdfacf3c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9530000000-86e3a3f21e214b1cdecd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-4360bacaf95498925fe52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0369000000-f9b2ab721ebb725569732021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0290000000-b122eaa631f6463d481d2021-09-23View Spectrum
NMRNot Available
ChemSpider ID30777039
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 IDHMDB34028
CRC / DFC (Dictionary of Food Compounds) IDHFN86-W:HFN86-W
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
Processing...
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