Hmdb loader
Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:04 UTC
Update Date2023-02-21 17:21:39 UTC
HMDB IDHMDB0032138
Secondary Accession Numbers
  • HMDB32138
Metabolite Identification
Common Name3,4-Dimethoxybenzaldehyde
Description3,4-Dimethoxybenzaldehyde, also known as veratric aldehyde, 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. 3,4-Dimethoxybenzaldehyde is a sweet, caramel, and cherry tasting compound. 3,4-Dimethoxybenzaldehyde is found, on average, in the highest concentration within peppermints (Mentha X piperita). 3,4-Dimethoxybenzaldehyde has also been detected, but not quantified in, fruits and herbs and spices. This could make 3,4-dimethoxybenzaldehyde a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3,4-Dimethoxybenzaldehyde.
Structure
Thumb
Synonyms
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
Description 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
  • Dimethoxybenzene
  • O-dimethoxybenzene
  • Anisole
  • Benzaldehyde
  • Benzoyl
  • Phenol ether
  • Phenoxy compound
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Ether
  • Organooxygen compound
  • Aldehyde
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point58 °CNot Available
Boiling Point281.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility6.32 mg/mL at 25 °CNot Available
LogP1.22Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB008864
KNApSAcK IDC00051592
Chemspider ID21106008
KEGG Compound IDC02201
BioCyc IDVERATRALDEHYDE
BiGG IDNot Available
Wikipedia LinkVeratraldehyde
METLIN IDNot Available
PubChem Compound8419
PDB IDNot Available
ChEBI ID17098
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1030991
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.. .