(1-Hydroxy-iso-propyl)acetophenone (CED0112706)

Record Information
Version1.0
Creation Date2016-06-03 11:15:54 UTC
Update Date2026-03-27 01:59:52 UTC
Accession NumberCHEM043782
Identification
Common Name(1-Hydroxy-iso-propyl)acetophenone
ClassSmall Molecule
Description
(1-Hydroxy-iso-propyl)acetophenone is an organic oxygen compound with the formula C11H14O2 and an average molecular weight of 178.23 g/mol. (1-Hydroxy-iso-propyl)acetophenone belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This substance has been found in or released from one recorded source: drinking water and water supply (drinking water). The recorded route of exposure for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC11H14O2
Average Molecular Mass178.231 g/mol
Monoisotopic Mass178.099 g/mol
CAS Registry Number1634-36-2
IUPAC Name1-[2-hydroxy-5-(propan-2-yl)phenyl]ethan-1-one
Traditional Name1-(2-hydroxy-5-isopropylphenyl)ethanone
SMILESCC(C)C1=CC(C(C)=O)=C(O)C=C1
InChI IdentifierInChI=1S/C11H14O2/c1-7(2)9-4-5-11(13)10(6-9)8(3)12/h4-7,13H,1-3H3
InChI KeySGDUYSKZFFCUOU-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
  • Phenylpropane
  • Cumene
  • Acetophenone
  • Aryl alkyl ketone
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.39 g/LALOGPS
logP2.91ALOGPS
logP3.12ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.42ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.63 m³·mol⁻¹ChemAxon
Polarizability19.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-d43fab588299a09fc4b4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1900000000-57cd96cca5391ea8f8ffNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014m-9800000000-7ab8520db9447ce41480Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-8487c6080b0bda7ec85fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-ccc715ec796789b0ab5cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00lj-1900000000-d33396664585525df75aNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1912.0Log mg/kg[1100:3400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureReverse transcriptaseQ06347Human immunodeficiency virus 2Predicted (SEA)0.0778492
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)34.4094
Click to view 3D structureHTH-type transcriptional regulator MgrAP0C1S0Staphylococcus aureusPredicted (SEA)1.79053
Beta-2 adrenergic receptor structureClick to view 3D structureBeta-2 adrenergic receptorP07550HumansPredicted (SEA)62.5908
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)174.616
Click to view 3D structureTaste receptor type 2 member 50P59544HumansPredicted (SEA)2.10193
Click to view 3D structureTaste receptor type 2 member 45P59539HumansPredicted (SEA)2.10193
Click to view 3D structureTaste receptor type 2 member 42Q7RTR8HumansPredicted (SEA)2.10193
Click to view 3D structureTaste receptor type 2 member 41P59536HumansPredicted (SEA)2.10193
Click to view 3D structureTaste receptor type 2 member 7Q9NYW3HumansPredicted (SEA)2.10193
Click to view 3D structureTaste receptor type 2 member 30P59541HumansPredicted (SEA)2.10193
Click to view 3D structureTaste receptor type 2 member 60P59551HumansPredicted (SEA)2.10193
Click to view 3D structureTaste receptor type 2 member 19P59542HumansPredicted (SEA)2.10193
Click to view 3D structureTaste receptor type 2 member 20P59543HumansPredicted (SEA)2.10193
Click to view 3D structureTaste receptor type 2 member 1Q9NYW7HumansPredicted (SEA)2.10193
Click to view 3D structureTaste receptor type 2 member 40P59535HumansPredicted (SEA)2.10193
Click to view 3D structureTaste receptor type 2 member 3Q9NYW6HumansPredicted (SEA)2.10193
Click to view 3D structureTaste receptor type 2 member 13Q9NYV9HumansPredicted (SEA)2.10193
Click to view 3D structureTaste receptor type 2 member 39P59534HumansPredicted (SEA)2.10193
Click to view 3D structureTaste receptor type 2 member 5Q9NYW4HumansPredicted (SEA)2.10193
Click to view 3D structureTaste receptor type 2 member 9Q9NYW1HumansPredicted (SEA)2.10193
Click to view 3D structureTaste receptor type 2 member 43P59537HumansPredicted (SEA)2.10193
Beta-1 adrenergic receptor structureClick to view 3D structureBeta-1 adrenergic receptorP08588HumansPredicted (SEA)49.045
Click to view 3D structureBeta-1 adrenergic receptorB0FL73Cavia porcellusPredicted (SEA)11.1324
Click to view 3D structureBeta-2 adrenergic receptorQ8K4Z4Cavia porcellusPredicted (SEA)15.1027
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References