Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:03 UTC
Update Date2022-03-07 02:52:15 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-). Based on a literature review very few articles have been published on 4-Ethoxy-3-methoxybenzaldehyde.
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

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point64 - 65 °CNot Available
Boiling Point288.00 to 289.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.16 mg/mL at 25 °CNot Available
LogP1.63Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.99931661259
DarkChem[M-H]-138.84231661259
DeepCCS[M+H]+137.86730932474
DeepCCS[M-H]-134.0430932474
DeepCCS[M-2H]-171.57530932474
DeepCCS[M+Na]+147.11330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Ethoxy-3-methoxybenzaldehydeCCOC1=CC=C(C=O)C=C1OC2378.3Standard polar33892256
4-Ethoxy-3-methoxybenzaldehydeCCOC1=CC=C(C=O)C=C1OC1470.0Standard non polar33892256
4-Ethoxy-3-methoxybenzaldehydeCCOC1=CC=C(C=O)C=C1OC1512.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethoxy-3-methoxybenzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uk9-0900000000-ab10a8073d19601699682017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethoxy-3-methoxybenzaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethoxy-3-methoxybenzaldehyde 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 - 4-Ethoxy-3-methoxybenzaldehyde 10V, Positive-QTOFsplash10-001i-0900000000-c7e3add2c9c5680438a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-3-methoxybenzaldehyde 20V, Positive-QTOFsplash10-001i-0900000000-5a68ed682ab5593909ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-3-methoxybenzaldehyde 40V, Positive-QTOFsplash10-0019-5900000000-be4aa395da71a2512abe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-3-methoxybenzaldehyde 10V, Negative-QTOFsplash10-004i-0900000000-fd265b21a250320b550b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-3-methoxybenzaldehyde 20V, Negative-QTOFsplash10-0fi0-1900000000-49b026dee8dfccd070d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-3-methoxybenzaldehyde 40V, Negative-QTOFsplash10-00kr-7900000000-f547a42c08cebefe60642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-3-methoxybenzaldehyde 10V, Positive-QTOFsplash10-001i-0900000000-8b4036e4a37fbd1b3a5f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-3-methoxybenzaldehyde 20V, Positive-QTOFsplash10-01qi-0900000000-4cec081e27ba9be583c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-3-methoxybenzaldehyde 40V, Positive-QTOFsplash10-001r-9700000000-314742ec3548c602ea972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-3-methoxybenzaldehyde 10V, Negative-QTOFsplash10-004i-0900000000-09c8a2bc5613be8fd1792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-3-methoxybenzaldehyde 20V, Negative-QTOFsplash10-000i-0900000000-200dcf7817bca03bc58b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxy-3-methoxybenzaldehyde 40V, Negative-QTOFsplash10-00y1-9700000000-e35f99e61fc6198ca2b32021-09-22Wishart 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 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
MarkerDB IDNot Available
Good Scents IDrw1043431
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.. .