4-(P-ACETOXYPHENYL)-2-BUTANONE (CHEM004592)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:52:25 UTC
Update Date2016-11-09 01:09:22 UTC
Accession NumberCHEM004592
Identification
Common Name4-(P-ACETOXYPHENYL)-2-BUTANONE
ClassSmall Molecule
DescriptionCuelure is a flavour ingredient.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hexadecanesulfonyl fluorideHMDB
1-HEXADECYLsulfonyl fluorideHMDB
2-Butanone, 4-(P-hydroxyphenyl)-, acetateHMDB
4-(3-Oxobutyl)phenyl acetateHMDB
4-(4-Acetoxyphenyl)-2-butanoneHMDB
4-(P-ACETOXYPHENYL)-2-butanoneHMDB, MeSH
4-(P-Hydroxyphenyl)-2-butanone, acetateHMDB
4-[4-(Acetyloxy)phenyl]-2-butanoneHMDB
Acetate OF 4-(hydroxyphenyl)-2-butanoneHMDB
Cue-lureHMDB, MeSH
FEMA 3652HMDB
HDSFHMDB
P-(3-Oxobutyl)phenyl acetateHMDB
Para-(2-acetylethyl)phenyl acetateHMDB
Pherocon QFFHMDB
Q-LureHMDB
4-(3-Oxobutyl)phenyl acetic acidGenerator
Chemical FormulaC12H14O3
Average Molecular Mass206.238 g/mol
Monoisotopic Mass206.094 g/mol
CAS Registry Number3572-06-3
IUPAC Name4-(3-oxobutyl)phenyl acetate
Traditional Name4-(3-oxobutyl)phenyl acetate
SMILESCC(=O)CCC1=CC=C(OC(C)=O)C=C1
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
Chemical Taxonomy
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
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 Solubility0.084 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01oy-4900000000-6e739f42486a3851df66Spectrum
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0940000000-10d011f5ac46a90eab56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00mt-1900000000-e6c32f7b26073aa86e47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kbb-2900000000-9cab2b651bd9f2a77bc8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0790000000-304b4b3f6b8fa377a711Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-3930000000-274cfd7faa069a09a911Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-7900000000-a19b8daa91338cb9837eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0930000000-8ff016f749893216bd32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-41f6db6079c0a3bc5c42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-3900000000-9cc8a3d70ae56feaac43Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5590000000-c73c6639ad8c73999bceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-5940000000-1d8ba9f0756d9ba85c9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-9700000000-1d60825f91ec17262e09Spectrum
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 IDHMDB0033594
FooDB IDFDB011678
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID18057
ChEBI IDNot Available
PubChem Compound ID19137
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Chang CL, Cho IK, Li QX: Insecticidal activity of basil oil, trans-anethole, estragole, and linalool to adult fruit flies of Ceratitis capitata, Bactrocera dorsalis, and Bactrocera cucurbitae. J Econ Entomol. 2009 Feb;102(1):203-9.
2. Jang EB, Casana-Giner V, Oliver JE: Field captures of wild melon fly (Diptera: Tephritidae) with an improved male attractant, raspberry ketone formate. J Econ Entomol. 2007 Aug;100(4):1124-8.
3. Suckling DM, Jang EB, Carvalho LA, Nagata JT, Schneider EL, El-Sayed AM: Can menage-a-trois be used for controlling insects? J Chem Ecol. 2007 Aug;33(8):1494-504. Epub 2007 Jul 6.
4. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.