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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:44:38 UTC
Update Date2023-02-21 17:23:50 UTC
HMDB IDHMDB0033970
Secondary Accession Numbers
  • HMDB33970
Metabolite Identification
Common Name4-Ethoxybenzaldehyde
Description4-Ethoxybenzaldehyde belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 4-Ethoxybenzaldehyde is a sweet, anisic, and floral tasting compound. 4-Ethoxybenzaldehyde has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 4-ethoxybenzaldehyde a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-Ethoxybenzaldehyde.
Structure
Data?1677000230
Synonyms
ValueSource
4-(Ethyloxy)benzaldehydeHMDB
4-Ethoxy-benzaldehydeHMDB
EthoxybenzaldehydeHMDB
FEMA 2413HMDB
HomoanisaldehydeHMDB
P-Ethoxy-benzaldehydeHMDB
P-EthoxybenzaldehydeHMDB
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name4-ethoxybenzaldehyde
Traditional Namebenzaldehyde, 4-ethoxy-
CAS Registry Number10031-82-0
SMILES
CCOC1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C9H10O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-7H,2H2,1H3
InChI KeyJRHHJNMASOIRDS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point13 - 14 °CNot Available
Boiling Point249.00 to 250.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.230The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.74 g/LALOGPS
logP2.18ALOGPS
logP1.88ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.85 m³·mol⁻¹ChemAxon
Polarizability16.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.88731661259
DarkChem[M-H]-131.34831661259
DeepCCS[M+H]+133.28530932474
DeepCCS[M-H]-129.45530932474
DeepCCS[M-2H]-166.8230932474
DeepCCS[M+Na]+142.35930932474
AllCCS[M+H]+131.332859911
AllCCS[M+H-H2O]+126.832859911
AllCCS[M+NH4]+135.532859911
AllCCS[M+Na]+136.832859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-133.932859911
AllCCS[M+HCOO]-135.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-EthoxybenzaldehydeCCOC1=CC=C(C=O)C=C12070.3Standard polar33892256
4-EthoxybenzaldehydeCCOC1=CC=C(C=O)C=C11288.0Standard non polar33892256
4-EthoxybenzaldehydeCCOC1=CC=C(C=O)C=C11322.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethoxybenzaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-3900000000-89c446c6a0007d71fca22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethoxybenzaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethoxybenzaldehyde 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-Ethoxybenzaldehyde 10V, Positive-QTOFsplash10-0udi-0900000000-9299ae545d843a85c3a92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 20V, Positive-QTOFsplash10-0uk9-1900000000-502f4d16ee83d0ef48962016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 40V, Positive-QTOFsplash10-056u-9400000000-30b666a9cbc9bb8d4dd22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 10V, Negative-QTOFsplash10-0002-0900000000-c6eacf3424c49442e7b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 20V, Negative-QTOFsplash10-006t-0900000000-bafc189a76fa9f387f582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 40V, Negative-QTOFsplash10-00xr-8900000000-ae2437462e1056c19c212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 10V, Negative-QTOFsplash10-006t-0900000000-3a1f4061d38708bc76982021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 20V, Negative-QTOFsplash10-00dl-3900000000-3aa253876ab00368bda92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 40V, Negative-QTOFsplash10-00xu-9700000000-a7e5391e2d393b965fe32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 10V, Positive-QTOFsplash10-0fk9-1900000000-8d34e14bc1e0de2f84ab2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 20V, Positive-QTOFsplash10-0fk9-2900000000-9a3bd5eb7325491cb56f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethoxybenzaldehyde 40V, Positive-QTOFsplash10-102c-9200000000-7dc17823a28adc52b6792021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB012201
KNApSAcK IDNot Available
Chemspider ID21105889
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24834
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022121
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.. .