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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:03 UTC
Update Date2020-02-26 21:44:11 UTC
HMDB IDHMDB0029685
Secondary Accession Numbers
  • HMDB29685
Metabolite Identification
Common Name4-Ethoxy-3-methoxybenzaldehyde
Description4-Ethoxy-3-methoxybenzaldehyde, also known as 4-ethoxy-3-anisaldehyde or ethylvanillin?, 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-). 4-Ethoxy-3-methoxybenzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Ethoxy-3-methoxybenzaldehyde is isolated from storax. 4-Ethoxy-3-methoxybenzaldehyde is a sweet, floral, and vanilla tasting compound. Outside of the human body,.
Structure
Data?1582753451
Synonyms
ValueSource
4-Ethoxy-3-anisaldehydeHMDB
4-Ethoxy-3-methoxy-benzaldehydeHMDB
4-Ethoxy-m-anisaldehydeHMDB
Ethylvanillin?HMDB
Chemical FormulaC10H12O3
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
IUPAC Name4-ethoxy-3-methoxybenzaldehyde
Traditional Nameethyl-vanillin
CAS Registry Number120-25-2
SMILES
CCOC1=CC=C(C=O)C=C1OC
InChI Identifier
InChI=1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3
InChI KeyBERFDQAMXIBOHM-UHFFFAOYSA-N
Chemical Taxonomy
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

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point64 - 65 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.16 mg/mL at 25 °CNot Available
LogP1.63Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.67 g/LALOGPS
logP2.18ALOGPS
logP1.73ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.32 m³·mol⁻¹ChemAxon
Polarizability19.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uk9-0900000000-ab10a8073d1960169968Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-c7e3add2c9c5680438a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-5a68ed682ab5593909baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0019-5900000000-be4aa395da71a2512abeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-fd265b21a250320b550bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fi0-1900000000-49b026dee8dfccd070d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-7900000000-f547a42c08cebefe6064Spectrum
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 IDFDB000871
KNApSAcK IDNot Available
Chemspider ID60464
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67116
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .