4-HYDROXYACETOPHENONE (CHEM006039)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:09:19 UTC
Update Date2016-11-09 01:09:39 UTC
Accession NumberCHEM006039
Identification
Common Name4-HYDROXYACETOPHENONE
ClassSmall Molecule
DescriptionA monohydroxyacetophenone carrying a hydroxy substituent at position 4'.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4-Hydroxyphenyl)ethan-1-oneChEBI
4-AcetylphenolChEBI
4-HydroxyacetophenoneChEBI
Methyl p-hydroxyphenyl ketoneChEBI
p-HydroxyacetophenoneChEBI
p-Hydroxyphenyl methyl ketoneChEBI
Para-hydroxyacetophenoneChEBI
1-(4-Hydroxyphenyl)ethanoneMeSH
PiceolMeSH
1-(4-Hydroxyphenyl)-1-ethanonePhytoBank
4-AcetophenolPhytoBank
4-Hydroxyphenyl methyl ketonePhytoBank
4-HydroxyphenylethanonePhytoBank
4'-HydroxyacetophenonePhytoBank
4’-HydroxyacetophenonePhytoBank
Methyl 4-hydroxyphenyl ketonePhytoBank
p-AcetophenolPhytoBank
p-AcetylphenolPhytoBank
Chemical FormulaC8H8O2
Average Molecular Mass136.148 g/mol
Monoisotopic Mass136.052 g/mol
CAS Registry Number99-93-4
IUPAC Name1-(4-hydroxyphenyl)ethan-1-one
Traditional Name4-hydroxyacetophenone
SMILESCC(=O)C1=CC=C(O)C=C1
InChI IdentifierInChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
InChI KeyTXFPEBPIARQUIG-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.02 g/LALOGPS
logP1.62ALOGPS
logP1.23ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)7.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.44 m³·mol⁻¹ChemAxon
Polarizability14.03 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00du-7900000000-d662d6422b3203ce6789Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-000i-0900000000-d0c8d0e2664443ed8987Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-0002-9000000000-b74cf4499a634c9ffb73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-9e4c5c6c3c991ce66f11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-2f9b3f426dd159391ac1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9500000000-45be089438cc4e156875Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-41d0b95e36341e40ba73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-ca421e03a2bcc4aa7b12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9600000000-4735be11aa27c97b1740Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0167830
FooDB IDFDB010503
Phenol Explorer IDNot Available
KNApSAcK IDC00002698
BiGG IDNot Available
BioCyc IDCPD-10598
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPiceol
Chemspider IDNot Available
ChEBI ID28032
PubChem Compound ID7469
Kegg Compound IDC10700
YMDB IDNot Available
ECMDB IDM2MDB004785
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21848266
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22484946
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23014895
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23252272
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23738459