Record Information
Version1.0
Creation date2010-04-08 22:04:44 UTC
Update date2015-07-20 21:34:53 UTC
Primary IDFDB000833
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2',4'-Dihydroxyacetophenone
Description2',4'-Dihydroxyacetophenone, also known as resacetophenone or 4-acetylresorcinol, 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. Based on a literature review a significant number of articles have been published on 2',4'-Dihydroxyacetophenone.
CAS Number89-84-9
Structure
Thumb
Synonyms
SynonymSource
2,4-DihydroxyacetophenoneChEBI
4-AcetylresorcinolChEBI
ResacetophenoneChEBI
1-(2,4-Dihydroxyphenyl)-ethanoneHMDB
1-(2,4-Dihydroxyphenyl)ethanone, 9ciHMDB
2',4'-Dihydroxy-acetophenoneHMDB
4-Acetyl-1,3-benzenediolHMDB
4-Acetyl-resorcinolHMDB
ResoacetophenoneHMDB
1-(2,4-Dihydroxyphenyl)ethanone, 9CIdb_source
Acetophenone, 2',4'-dihydroxy-biospider
Ethanone, 1-(2,4-dihydroxyphenyl)-biospider
Resorcinol, 4-acetyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility7.82 g/LALOGPS
logP1.21ALOGPS
logP1.57ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)7.9ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.42 m³·mol⁻¹ChemAxon
Polarizability14.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H8O3
IUPAC name1-(2,4-dihydroxyphenyl)ethan-1-one
InChI IdentifierInChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
InChI KeySULYEHHGGXARJS-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=C(O)C=C(O)C=C1
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
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
  • Acetophenone
  • Aryl alkyl ketone
  • Resorcinol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.15%; H 5.30%; O 31.55%DFC
Melting PointMp 147°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKapKa2 12 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2',4'-Dihydroxyacetophenone, non-derivatized, GC-MS Spectrumsplash10-0f79-2900000000-eb08d342b85b33b724f7Spectrum
GC-MS2',4'-Dihydroxyacetophenone, non-derivatized, GC-MS Spectrumsplash10-000i-3900000000-2c2de3cf148f6a68d182Spectrum
GC-MS2',4'-Dihydroxyacetophenone, non-derivatized, GC-MS Spectrumsplash10-0f79-0900000000-13c30ac7365b0868e35eSpectrum
GC-MS2',4'-Dihydroxyacetophenone, non-derivatized, GC-MS Spectrumsplash10-0f79-2900000000-647d0e62b5caf8adccc9Spectrum
GC-MS2',4'-Dihydroxyacetophenone, non-derivatized, GC-MS Spectrumsplash10-0f79-2900000000-eb08d342b85b33b724f7Spectrum
GC-MS2',4'-Dihydroxyacetophenone, non-derivatized, GC-MS Spectrumsplash10-000i-3900000000-2c2de3cf148f6a68d182Spectrum
GC-MS2',4'-Dihydroxyacetophenone, non-derivatized, GC-MS Spectrumsplash10-0f79-0900000000-13c30ac7365b0868e35eSpectrum
GC-MS2',4'-Dihydroxyacetophenone, non-derivatized, GC-MS Spectrumsplash10-0f79-2900000000-647d0e62b5caf8adccc9Spectrum
Predicted GC-MS2',4'-Dihydroxyacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f79-3900000000-af75ab719e134e1e17c3Spectrum
Predicted GC-MS2',4'-Dihydroxyacetophenone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00e9-5490000000-ae7155fd9dd68c56f89eSpectrum
Predicted GC-MS2',4'-Dihydroxyacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-000i-0091300000-17f56b4a47fb7d35624eSpectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-000i-0091300000-17f56b4a47fb7d35624eSpectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-0a4i-0900000000-637e6febb080916d6386Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-0udi-0900000000-60efa271dda3d29e827bSpectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-0udi-0900000000-4bd37b3dfc68805fa01fSpectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-0a4i-0900000000-637e6febb080916d6386Spectrum
MS/MSLC-MS/MS Spectrum - , negativesplash10-0udi-0900000000-dadfd2be7812ccb127e5Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-0udi-0900000000-4bd37b3dfc68805fa01fSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-0a4i-0900000000-637e6febb080916d6386Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-3377fa4d61778c554180Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-05mo-9500000000-a489329b08b05f4cfb90Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-637e6febb080916d6386Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-1647bfc4d6110b519c2eSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-4bd37b3dfc68805fa01fSpectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-004r-9700000000-4e764a64679ce0ac7833Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004l-9000000000-8240da17b0e59774a5efSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-1084b7bfa0b1d95023fbSpectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-052f-9800000000-305be6af97d4ae1ae203Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-b376db5f4d842ff7a72aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-9e7fecd78677e7e31e36Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-d4103fb4f851e96dd665Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-9800000000-12112c36505ef861e8ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-13b2b28a4ce8d4794ac0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-a850dd43572d42504409Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-9700000000-e988bf4ad2a5b11b6a10Spectrum
NMRNot Available
ChemSpider ID6724
ChEMBL IDCHEMBL243374
KEGG Compound IDC03663
Pubchem Compound ID6990
Pubchem Substance IDNot Available
ChEBI ID18414
Phenol-Explorer ID1059
DrugBank IDNot Available
HMDB IDHMDB29659
CRC / DFC (Dictionary of Food Compounds) IDBJQ62-P:BJQ62-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00033340
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 ID1059
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
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