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Showing Compound 2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one (FDB016868)

Record Information
Version1.0
Creation date2010-04-08 22:12:42 UTC
Update date2019-11-26 03:13:52 UTC
Primary IDFDB016868
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one
Description2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.08 g/LALOGPS
logP3ALOGPS
logP4.08ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.79ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity67.12 m³·mol⁻¹ChemAxon
Polarizability24.94 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H18O2
IUPAC name2-(3-hydroxy-4-methylphenyl)-5-methylhex-4-en-3-one
InChI IdentifierInChI=1S/C14H18O2/c1-9(2)7-14(16)11(4)12-6-5-10(3)13(15)8-12/h5-8,11,15H,1-4H3
InChI KeyWZHLEYQOLDOTEY-UHFFFAOYSA-N
Isomeric SMILESCC(C(=O)C=C(C)C)C1=CC=C(C)C(O)=C1
Average Molecular Weight218.2915
Monoisotopic Molecular Weight218.13067982
Classification
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • P-cymene
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • O-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Acryloyl-group
  • Alpha,beta-unsaturated ketone
  • Enone
  • Ketone
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053r-9710000000-70b683f5c3ce83dcb620Spectrum
Predicted GC-MS2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a59-8290000000-cf355a64609f7d265bb4Spectrum
Predicted GC-MS2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0390000000-2358411ef66156df4dc52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07vr-2930000000-8c6999eb9038d7d6f22e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-6900000000-1448324cc82735c0d0e62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1190000000-60f93c16de781155cb542016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-6890000000-17ab7f6cf85287cf5cb12016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9700000000-0988b98f7dd61b7a38382016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0170-0940000000-0351ca3f36a894096c732021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n3-8900000000-4d70ac318a0699922e6d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05ox-9700000000-5ec6e2e4088de1da93032021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0490000000-a81ea535da6f713aead52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05nr-1920000000-e6a1ab47dcad4051ccf02021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0api-4900000000-2ceb5010d43ebbfe8cca2021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
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 IDHMDB37738
CRC / DFC (Dictionary of Food Compounds) IDKTO99-I:KTO99-I
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