Record Information
Version1.0
Creation date2010-04-08 22:09:35 UTC
Update date2019-11-26 03:04:48 UTC
Primary IDFDB011319
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one
Description7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. 7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one has been detected, but not quantified in, herbs and spices. This could make 7-(4-hydroxyphenyl)-1-phenyl-4-hepten-3-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one.
CAS Number100667-52-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0028 g/LALOGPS
logP4.75ALOGPS
logP5.25ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)10.29ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity87.12 m³·mol⁻¹ChemAxon
Polarizability32.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H20O2
IUPAC name(4E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one
InChI IdentifierInChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+
InChI KeyVPCHZECKYCDVSA-WEVVVXLNSA-N
Isomeric SMILESOC1=CC=C(CC\C=C\C(=O)CCC2=CC=CC=C2)C=C1
Average Molecular Weight280.3609
Monoisotopic Molecular Weight280.146329884
Classification
Description Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassLinear diarylheptanoids
Direct ParentLinear diarylheptanoids
Alternative Parents
Substituents
  • Linear 1,7-diphenylheptane skeleton
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6v-3900000000-1049ddd90bd200088c5dSpectrum
Predicted GC-MS7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0adm-7971000000-1e49b50152944b7743c6Spectrum
Predicted GC-MS7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0390000000-b5333e8b5faed926d1762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-1920000000-7b5847b9a5bf71abbfe42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-5900000000-e1fc5b3aa3e8061f4a8a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0290000000-f85dbc39ad8ef090989c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0960000000-dad93127e05b91ba07aa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000g-3900000000-222fff8385524c59c93f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0190000000-233b13802c0b64146d6e2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-3960000000-c5abe569528ad63206bf2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3910000000-d3648f55829aef892cad2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-006d3533a979a1f558822021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3690000000-38b50a77c34a416e940f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-5910000000-aea64f0c71ad759344672021-09-25View Spectrum
NMRNot Available
ChemSpider ID26948154
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID45783180
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33295
CRC / DFC (Dictionary of Food Compounds) IDGMW60-P:GMW60-P
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