4-Acetyl-2-prenylphenol (CHEM024785)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:55:25 UTC
Update Date2016-11-09 01:17:57 UTC
Accession NumberCHEM024785
Identification
Common Name4-Acetyl-2-prenylphenol
ClassSmall Molecule
Description4-Hydroxy-3-(3-methyl-2-butenyl)acetophenone is found in root vegetables. 4-Hydroxy-3-(3-methyl-2-butenyl)acetophenone is a constituent of roots of Polymnia sonchifolia (yacon)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]ethanone, 9ciHMDB
4'-HYDROXY-3',5'-dimethyl-acetophenoneHMDB
4'-Hydroxy-3',5'-dimethylacetophenoneHMDB
4'-Hydroxy-3'-prenylacetophenoneHMDB
4-Acetyl-2-prenylphenolHMDB
4-H-3-(MB)APHMDB
4-Hydroxy-3-(3-methyl-2-butenyl)acetophenoneMeSH
Chemical FormulaC13H16O2
Average Molecular Mass204.265 g/mol
Monoisotopic Mass204.115 g/mol
CAS Registry Number35816-89-8
IUPAC Name1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one
Traditional Name1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]ethanone
SMILESCC(C)=CCC1=C(O)C=CC(=C1)C(C)=O
InChI IdentifierInChI=1S/C13H16O2/c1-9(2)4-5-12-8-11(10(3)14)6-7-13(12)15/h4,6-8,15H,5H2,1-3H3
InChI KeyQJAPFSSVKIZTMR-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 Solubility0.23 g/LALOGPS
logP3.05ALOGPS
logP2.96ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)7.59ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.68 m³·mol⁻¹ChemAxon
Polarizability23.39 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p6-4900000000-9cbfdba7ebf9a6361d98Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-03k9-6290000000-af3dd04185a385fada52Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0002-1900000000-92dee8ca08bdfab6ffabSpectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-06tb-0900000000-4c53b81469de62698ab0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0002-0910000000-02bf584620735a5d0b6fSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-0910000000-8fdd6b705ab0193678b3Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-6b0fe0aaec869b1d340bSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0390000000-c625af71f47cfc663be4Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0900000000-d5e7024da264cffccf26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1690000000-4a14777a6cda9fcecda3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0cdj-4930000000-0296abc39fac52664eadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9700000000-2065daeb365f421dc74aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0190000000-c7b6432ab7a81d313617Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0490000000-e0373680ed7ce6a9ee17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-3900000000-1f2ecae9577454ad3bc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052b-2920000000-cfd053bee8ded4297efdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9810000000-444554f46a35456aa6d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9800000000-4e793c744880d36928a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-7f5adf74d70ecbe2137cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2590000000-d67c3f34fec59f1701deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-4900000000-2d63f142d0d87eb77fc8Spectrum
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 IDHMDB0030770
FooDB IDFDB002705
Phenol Explorer IDNot Available
KNApSAcK IDC00002699
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID391219
ChEBI ID585101
PubChem Compound ID442916
Kegg Compound IDC10702
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.