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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:50:32 UTC
Update Date2019-01-11 19:44:54 UTC
HMDB IDHMDB0032568
Secondary Accession Numbers
  • HMDB32568
Metabolite Identification
Common Name2'-Hydroxyacetophenone
Description2'-Hydroxyacetophenone is found in alcoholic beverages. 2'-Hydroxyacetophenone is present in tomato, cassia (Cinnamomum cassia), fried beef, rum, whiskey, cocoa, coffee and black tea. 2'-Hydroxyacetophenone is a flavouring ingredien
Structure
Data?1547235894
Synonyms
ValueSource
1-(2-Hydroxyphenyl)ethanone, 9ciHMDB
2-AcetylphenolHMDB
2-HydroxyacetophenoneHMDB
2-HydroxyacetylbenzeneHMDB
2-Hydroxyphenyl methyl ketoneHMDB
Acetophenone, 2'-hydroxy- (8ci)HMDB
FEMA 3548HMDB
Methyl 2-hydroxyphenyl ketoneHMDB
O-AcetylphenolHMDB
O-HydroxyacetophenoneHMDB
O-Hydroxyphenyl methyl ketoneHMDB
Chemical FormulaC8H8O2
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
IUPAC Name1-(2-hydroxyphenyl)ethan-1-one
Traditional Nameo-acetylphenol
CAS Registry Number118-93-4
SMILES
CC(=O)C1=CC=CC=C1O
InChI Identifier
InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3
InChI KeyJECYUBVRTQDVAT-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAcetophenones
Direct ParentAcetophenones
Alternative Parents
Substituents
  • Acetophenone
  • Aryl alkyl ketone
  • Aryl ketone
  • Benzoyl
  • Phenol
  • Vinylogous acid
  • Ketone
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point4 - 6 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.92Not Available
Predicted Properties
PropertyValueSource
Water Solubility4.53 g/LALOGPS
logP1.57ALOGPS
logP1.88ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)10.15ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.44 m³·mol⁻¹ChemAxon
Polarizability13.89 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-5900000000-ea1d13b06231dbf578d1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9700000000-721a4c1cfd24489043f3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-7900000000-46e56b157939e4c29b8bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-2900000000-227d105f2ffa3af8da6cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fyc-9100000000-6aa38be570fc2e4c3c7eView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0k9i-6930000000-dbe69fc655dc199f5f15View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9730000000-e2422666dabed3fe1c7bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-5900000000-ea1d13b06231dbf578d1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9700000000-721a4c1cfd24489043f3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-7900000000-46e56b157939e4c29b8bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dr-2900000000-227d105f2ffa3af8da6cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fyc-9100000000-6aa38be570fc2e4c3c7eView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0k9i-6930000000-dbe69fc655dc199f5f15View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9730000000-e2422666dabed3fe1c7bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00du-7900000000-d4cc6f063afec6b5730dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fdo-9800000000-21426c50efa3a817edefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-aff77b5e75f726399250View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-2900000000-da4cbd45db4878901a39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v04-9200000000-0553a3dde84aa619c916View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-e0f43dc550abdf84e9caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-0cb226ca106d7a723ef4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9400000000-dcfaefaf22e699717842View in MoNA
MSMass Spectrum (Electron Ionization)splash10-00dr-6900000000-254acf7b1631315eeb6aView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010500
KNApSAcK IDNot Available
Chemspider ID21105920
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8375
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .