Record Information
Version1.0
Creation date2010-04-08 22:04:43 UTC
Update date2020-02-24 19:10:15 UTC
Primary IDFDB000819
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,4,5-Trimethoxybenzaldehyde
Description2,4,5-Trimethoxybenzaldehyde, also known as TMBZ or asaraldehyde, belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 2,4,5-Trimethoxybenzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,4,5-Trimethoxybenzaldehyde has been detected, but not quantified in, several different foods, such as carrots, herbs and spices, root vegetables, and wild carrots. This could make 2,4,5-trimethoxybenzaldehyde a potential biomarker for the consumption of these foods.
CAS Number4460-86-0
Structure
Thumb
Synonyms
SynonymSource
2,4,5-Trimethoxy benzaldehydeHMDB
2,4,5-Trimethoxy-benzaldehydHMDB
2,4,5-Trimethoxy-benzaldehydeHMDB
2,4,5-Trimethoxybenzaldehyde, 9ci, 8ciHMDB
2,4,5-TrimethoxybenzaldheydeHMDB
3,4, 6-TrimethoxybenzaldehydeHMDB
3,4,6-TrimethoxybenzaldehydeHMDB
AsaraldehydeHMDB
AsaronaldehydeHMDB
AsarylaldehydeHMDB
AzarylaldehydeHMDB
GazarinHMDB
TMBZHMDB
2,4,5-Trimethoxybenzaldehyde, 9CI, 8CIdb_source
Benzaldehyde, 2,4,5-trimethoxy-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.11 g/LALOGPS
logP1.46ALOGPS
logP1.21ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.03 m³·mol⁻¹ChemAxon
Polarizability19.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12O4
IUPAC name2,4,5-trimethoxybenzaldehyde
InChI IdentifierInChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3
InChI KeyIAJBQAYHSQIQRE-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(OC)=C(OC)C=C1C=O
Average Molecular Weight196.1999
Monoisotopic Molecular Weight196.073558872
Classification
Description belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Benzaldehyde
  • Anisole
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 61.22%; H 6.16%; O 32.62%DFC
Melting PointMp 114°DFC
Boiling PointNot Available
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 IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gc0-2900000000-35233ece3a62ad8a35d2JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - DI-ESI-qTof , Positivesplash10-00kr-0900000000-d9d3fcc4abd8923984ccJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-00dr-1900000000-07ddc3ea392f7b2e02ddJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0v4i-0890000000-3de28a9b3adce65468e2JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-00dr-1900000000-07ddc3ea392f7b2e02ddJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-feb0d1ef26e29da05c1fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-200a79385d3c50f3bff5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1010-1900000000-1c32fe7293f3e653cc05JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-9745902f80ca746e5fdfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-a3c6e5ed373dd3ea0763JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-7900000000-df74e3367cbf56205613JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0002-4900000000-662e5b21287ffac89246JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID19331
ChEMBL IDCHEMBL1164301
KEGG Compound IDNot Available
Pubchem Compound ID20525
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29648
CRC / DFC (Dictionary of Food Compounds) IDBJH76-D:BJH80-A
EAFUS IDNot Available
Dr. Duke IDASARALDEHYDE
BIGG IDNot Available
KNApSAcK IDC00036456
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
FoodReference
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).