Record Information
Version1.0
Creation date2010-04-08 22:09:46 UTC
Update date2015-07-20 22:42:34 UTC
Primary IDFDB011678
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-(4-Acetoxyphenyl)-2-butanone
DescriptionFlavour ingredient
CAS Number3572-06-3
Structure
Thumb
Synonyms
SynonymSource
4-(3-Oxobutyl)phenyl acetic acidGenerator
1-Hexadecanesulfonyl fluorideHMDB
1-HEXADECYLsulfonyl fluorideHMDB
2-Butanone, 4-(p-hydroxyphenyl)-, acetateHMDB
4-(4-Acetoxyphenyl)-2-butanoneHMDB
4-(p-ACETOXYPHENYL)-2-butanoneHMDB
4-(p-Hydroxyphenyl)-2-butanone, acetateHMDB
4-[4-(Acetyloxy)phenyl]-2-butanoneHMDB
Acetate OF 4-(hydroxyphenyl)-2-butanoneHMDB
Cue-lureHMDB
FEMA 3652HMDB
HDSFHMDB
p-(3-Oxobutyl)phenyl acetateHMDB
Para-(2-acetylethyl)phenyl acetateHMDB
Pherocon QFFHMDB
Q-LureHMDB
4-(3-Oxobutyl)phenyl acetateHMDB
2-Butanone, 4-(P-hydroxyphenyl)-, acetateHMDB
4-(p-Acetoxyphenyl)-2-butanonemanual
4-(P-Hydroxyphenyl)-2-butanone, acetateHMDB
Cueluredb_source
para-(2-Acetylethyl)phenyl acetatebiospider
Pherocon qffHMDB
Q-lureHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.084 g/LALOGPS
logP1.91ALOGPS
logP1.99ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)19.59ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.65 m³·mol⁻¹ChemAxon
Polarizability22.2 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H14O3
IUPAC name4-(3-oxobutyl)phenyl acetate
InChI IdentifierInChI=1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3
InChI KeyUMIKWXDGXDJQJK-UHFFFAOYSA-N
Isomeric SMILESCC(=O)CCC1=CC=C(OC(C)=O)C=C1
Average Molecular Weight206.2378
Monoisotopic Molecular Weight206.094294314
Classification
Description belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • Monocyclic benzene moiety
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.89%; H 6.84%; O 23.27%DFC
Melting PointNot Available
Boiling PointBp0.06 107.5-109.5°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.5088DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01oy-4900000000-6e739f42486a3851df66View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0940000000-10d011f5ac46a90eab56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00mt-1900000000-e6c32f7b26073aa86e47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kbb-2900000000-9cab2b651bd9f2a77bc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0790000000-304b4b3f6b8fa377a711View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-3930000000-274cfd7faa069a09a911View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-7900000000-a19b8daa91338cb9837eView in MoNA
ChemSpider ID18057
ChEMBL IDCHEMBL3187562
KEGG Compound IDNot Available
Pubchem Compound ID19137
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33594
CRC / DFC (Dictionary of Food Compounds) IDGZX39-H:GXZ00-L
EAFUS ID31
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037261
SuperScent ID19137
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
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
Flavours
FlavorCitations
berry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
raspberry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
blueberry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference