1-(4-METHOXYPHENYL)-4-METHYL-1-PENTEN-3-ONE (CHEM006692)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:16:42 UTC
Update Date2016-11-09 01:09:47 UTC
Accession NumberCHEM006692
Identification
Common Name1-(4-METHOXYPHENYL)-4-METHYL-1-PENTEN-3-ONE
ClassSmall Molecule
Descriptionalpha,alpha-Dimethylanisalacetone is a flavouring ingredien
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
a,a-DimethylanisalacetoneGenerator
Α,α-dimethylanisalacetoneGenerator
1-(4-Methoxyphenyl)-4-methyl-1-penten-3-oneHMDB
1-(4-Methoxyphenyl)-4-methyl-1-penten-3-one, 9ciHMDB
1-(P-Methoxyphenyl)-4-methyl-1-penten-3-oneHMDB
HomoethoneHMDB
Isopropyl 4-methoxystyryl ketoneHMDB
Methoxystyryl isopropyl ketoneHMDB
P-Methoxylstyryl isopropyl ketoneHMDB
Chemical FormulaC13H16O2
Average Molecular Mass204.265 g/mol
Monoisotopic Mass204.115 g/mol
CAS Registry Number103-13-9
IUPAC Name(1E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one
Traditional Name(1E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one
SMILESCOC1=CC=C(\C=C\C(=O)C(C)C)C=C1
InChI IdentifierInChI=1S/C13H16O2/c1-10(2)13(14)9-6-11-4-7-12(15-3)8-5-11/h4-10H,1-3H3/b9-6+
InChI KeyZIXVMEYRFPMOAV-RMKNXTFCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Styrene
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Enone
  • Acryloyl-group
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • 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 Solubility0.039 g/LALOGPS
logP3.2ALOGPS
logP3.55ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.28 m³·mol⁻¹ChemAxon
Polarizability23.52 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-4900000000-d7d829dc70b2b49b3982Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-4900000000-d7d829dc70b2b49b3982Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ql-4900000000-ec2d28e9220c4dfef967Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1390000000-db635a674634f2f70806Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9760000000-e03eefe0198446ce9175Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kgo-9600000000-9e59a6eda793aeabb92aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1190000000-a0dc6f8f95ccecc93bb2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1980000000-14b1fca2bbeca36c3983Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06dr-3900000000-a21f6db9e852b5d0d181Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-7f5adf74d70ecbe2137cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1980000000-2b5a8240497ed8dfee9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxr-0930000000-01fafc707f397cb48a50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-fe365ac24fc5234d6bc6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0076-9710000000-827e387719bede4868ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fiu-9620000000-e296f6f7732c9f77f8c5Spectrum
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 IDHMDB0030904
FooDB IDFDB002869
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4523733
ChEBI IDNot Available
PubChem Compound ID5373780
Kegg Compound IDNot Available
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.