Record Information
Version1.0
Creation date2010-04-08 22:15:46 UTC
Update date2018-05-29 01:51:51 UTC
Primary IDFDB021548
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,4,6-Trimethoxyphenyl acetate
Description2,4,6-Trimethoxyphenyl acetate 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. Based on a literature review a small amount of articles have been published on 2,4,6-Trimethoxyphenyl acetate.
CAS Number30225-90-2
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.89 g/LALOGPS
logP1.88ALOGPS
logP1.11ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.58 m³·mol⁻¹ChemAxon
Polarizability22.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H14O5
IUPAC name2,4,6-trimethoxyphenyl acetate
InChI IdentifierInChI=1S/C11H14O5/c1-7(12)16-11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3
InChI KeyLQLIWGLJAHTMMY-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(OC)=C(OC(C)=O)C(OC)=C1
Average Molecular Weight226.2259
Monoisotopic Molecular Weight226.084123558
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
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,4,6-Trimethoxyphenyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001l-3920000000-e4ad94a84d969eedaaa9Spectrum
Predicted GC-MS2,4,6-Trimethoxyphenyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0890000000-c3a220941122f9220f252017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00n0-0920000000-4e8939ae073e010df5952017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-2900000000-3936b2658d628a4ee3542017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2590000000-8246c1157f6dbfa7bd492017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a7i-9830000000-2ba40db8d6d674d421a92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9500000000-97aeb22bfa37cdb10a642017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0290000000-29aa8326b8058bb145cd2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fbi-0950000000-d163989cb1f66d019ebb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l5-6900000000-f34aec58e14090d30e682021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-f086b4b745f3fb72d2ac2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1290000000-eeb1bc8324495bcb4e222021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9600000000-6511106df46990547bc42021-09-24View Spectrum
NMRNot Available
ChemSpider ID30777577
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID68597137
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41560
CRC / DFC (Dictionary of Food Compounds) IDDTH40-C:NZW87-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference