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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:02 UTC
Update Date2022-03-07 02:53:05 UTC
HMDB IDHMDB0031722
Secondary Accession Numbers
  • HMDB31722
Metabolite Identification
Common Name3,4,5-Trimethoxyphenyl acetate
Description3,4,5-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 very few articles have been published on 3,4,5-Trimethoxyphenyl acetate.
Structure
Data?1563862161
Synonyms
ValueSource
3,4,5-Trimethoxyphenyl acetic acidGenerator
Chemical FormulaC11H14O5
Average Molecular Weight226.2259
Monoisotopic Molecular Weight226.084123558
IUPAC Name3,4,5-trimethoxyphenyl acetate
Traditional Name3,4,5-trimethoxyphenyl acetate
CAS Registry Number17742-46-0
SMILES
COC1=CC(OC(C)=O)=CC(OC)=C1OC
InChI Identifier
InChI=1S/C11H14O5/c1-7(12)16-8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6H,1-4H3
InChI KeyASPRESJSDRJZBN-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
  • 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
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point74 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility3660 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.83 g/LALOGPS
logP1.92ALOGPS
logP1.11ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.58 m³·mol⁻¹ChemAxon
Polarizability22.57 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.75831661259
DarkChem[M-H]-153.74931661259
DeepCCS[M+H]+147.93830932474
DeepCCS[M-H]-145.5830932474
DeepCCS[M-2H]-179.49930932474
DeepCCS[M+Na]+154.2930932474
AllCCS[M+H]+150.332859911
AllCCS[M+H-H2O]+146.532859911
AllCCS[M+NH4]+153.832859911
AllCCS[M+Na]+154.832859911
AllCCS[M-H]-151.632859911
AllCCS[M+Na-2H]-152.232859911
AllCCS[M+HCOO]-152.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4,5-Trimethoxyphenyl acetateCOC1=CC(OC(C)=O)=CC(OC)=C1OC2613.0Standard polar33892256
3,4,5-Trimethoxyphenyl acetateCOC1=CC(OC(C)=O)=CC(OC)=C1OC1650.7Standard non polar33892256
3,4,5-Trimethoxyphenyl acetateCOC1=CC(OC(C)=O)=CC(OC)=C1OC1708.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-3910000000-bc1f9b20b5c70815b49d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4,5-Trimethoxyphenyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 10V, Positive-QTOFsplash10-004i-0490000000-0f8ac7d5e9b49c4397ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 20V, Positive-QTOFsplash10-002r-0950000000-3df5de130bcb9bf978012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 40V, Positive-QTOFsplash10-014i-3900000000-c6dc045bf4138ddefd702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 10V, Negative-QTOFsplash10-004i-1590000000-7816b7e93751a17fba972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 20V, Negative-QTOFsplash10-00pi-1930000000-f079376198ad8a848a7e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 40V, Negative-QTOFsplash10-014j-7900000000-0323be2b1a707398e0832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 10V, Positive-QTOFsplash10-004i-0290000000-9303250339188928cce82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 20V, Positive-QTOFsplash10-000i-0900000000-6a01211832107a6086542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 40V, Positive-QTOFsplash10-00o9-7900000000-a088ec503bd95e415d492021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 10V, Negative-QTOFsplash10-001i-0930000000-a15ddaec114976562e252021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 20V, Negative-QTOFsplash10-001i-1900000000-86bd29c326fd6856b5112021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4,5-Trimethoxyphenyl acetate 40V, Negative-QTOFsplash10-066u-7900000000-f9bfb0b28cf7e1fa3f252021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008385
KNApSAcK IDNot Available
Chemspider ID243126
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound276280
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1827601
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .