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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:04 UTC
Update Date2019-07-23 06:10:24 UTC
HMDB IDHMDB0032138
Secondary Accession Numbers
  • HMDB32138
Metabolite Identification
Common Name3,4-Dimethoxybenzaldehyde
Description3,4-Dimethoxybenzaldehyde is found in fruits. 3,4-Dimethoxybenzaldehyde is isolated from peppermint, raspberry, ginger and Bourbon vanilla. 3,4-Dimethoxybenzaldehyde is used in vanilla flavour
Structure
Data?1563862224
Synonyms
ValueSource
3,4-DimethoxybenzaldehydeChEBI
Veratric aldehydeChEBI
3, 4-DimethoxybenzaldehydeHMDB
3,4-DIMETHOXY-benzaldehydeHMDB
3,4-DimethoxybenzenecarbonalHMDB
4-O-MethylvanillinHMDB
Benzaldehyde, 3,4-dimethoxy-veratraldehydeHMDB
FEMA 3109HMDB
MethylvanillinHMDB
P-Veratric aldehydeHMDB
Protocatechualdehyde dimethyl etherHMDB
Protocatechuecaldehyde dimethyl etherHMDB
Protocatechuic aldehyde dimethyl etherHMDB
Vanillin methyl etherHMDB
VeratralHMDB
Veratrum aldehydeHMDB
VeratrumaldehydeHMDB
Veratryl aldehydeHMDB
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
IUPAC Name3,4-dimethoxybenzaldehyde
Traditional Nameveratraldehyde
CAS Registry Number120-14-9
SMILES
COC1=C(OC)C=C(C=O)C=C1
InChI Identifier
InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
InChI KeyWJUFSDZVCOTFON-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassMethoxybenzenes
Direct ParentDimethoxybenzenes
Alternative Parents
Substituents
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Phenol ether
  • Benzoyl
  • Benzaldehyde
  • Anisole
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point58 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility6.32 mg/mL at 25 °CNot Available
LogP1.22Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.39 g/LALOGPS
logP1.64ALOGPS
logP1.37ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.57 m³·mol⁻¹ChemAxon
Polarizability16.86 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0075-2900000000-c846048d98d3318f9045JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0075-2900000000-c846048d98d3318f9045JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fri-1900000000-2d0a63c9daf98928ab33JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-f400888de905a726618bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-6f184055a0baf4dfc6e9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zn9-7900000000-fe1f4820b22ef135ff7fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-5b1fcf8c1e3efbca0fd0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-146ae0a045d56fee225cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar1-9600000000-d463c3dad8eeb74fe46bJSpectraViewer | MoNA
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
FoodDB IDFDB008864
KNApSAcK IDNot Available
Chemspider ID21106008
KEGG Compound IDC02201
BioCyc IDVERATRALDEHYDE
BiGG IDNot Available
Wikipedia LinkVeratraldehyde
METLIN IDNot Available
PubChem Compound8419
PDB IDNot Available
ChEBI ID17098
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .