Record Information
Version1.0
Creation date2010-04-08 22:15:01 UTC
Update date2019-11-26 03:18:56 UTC
Primary IDFDB020438
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone
Description3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone 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. 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone has been detected, but not quantified in, fruits. This could make 3-hydroxy-1-(4-hydroxyphenyl)-1-propanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone.
CAS Number53170-93-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility4.77 g/LALOGPS
logP0.74ALOGPS
logP0.65ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)7.77ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.84 m³·mol⁻¹ChemAxon
Polarizability16.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H10O3
IUPAC name3-hydroxy-1-(4-hydroxyphenyl)propan-1-one
InChI IdentifierInChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2
InChI KeyLTEPZFZSPZASKJ-UHFFFAOYSA-N
Isomeric SMILESOCCC(=O)C1=CC=C(O)C=C1
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
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
  • Aryl alkyl ketone
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Beta-hydroxy ketone
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-1900000000-96e440669bc92c4a6f51Spectrum
Predicted GC-MS3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-6940000000-75aff25a7886b5e02d57Spectrum
Predicted GC-MS3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0900000000-73a165b611591a044ae82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-1900000000-7f5ff902fbc4cbc0891c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adl-9600000000-6cfdfa8f42ef63d0b6532017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-b340123c4cd5b7ee2ede2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ks-1900000000-4e8c77a9b30252e653e22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9600000000-6c19d2a0f74caaa655f22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014u-2900000000-e3e300890068db32670c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-9800000000-4d36bf327f1d01a785312021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-9fa9d7efe67e9aa51ab72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-e0d20245f2f0351868aa2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-3900000000-9165516aeb55597fe7712021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-8900000000-4d03c79c880c117e4c372021-09-23View Spectrum
NMRNot Available
ChemSpider ID554240
ChEMBL IDCHEMBL1417159
KEGG Compound IDNot Available
Pubchem Compound ID638759
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40645
CRC / DFC (Dictionary of Food Compounds) IDMSL50-N:MSL50-N
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00033557
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