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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:44:38 UTC
Update Date2019-07-23 06:14:49 UTC
HMDB IDHMDB0033970
Secondary Accession Numbers
  • HMDB33970
Metabolite Identification
Common Name4-Ethoxybenzaldehyde
Description4-Ethoxybenzaldehyde, also known as fema 2413 or homoanisaldehyde, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Ethoxybenzaldehyde is a sweet, anisic, and floral tasting compound. Outside of the human body, 4-Ethoxybenzaldehyde has been detected, but not quantified in, tea. This could make 4-ethoxybenzaldehyde a potential biomarker for the consumption of these foods.
Structure
Data?1563862489
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point13 - 14 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-3900000000-89c446c6a0007d71fca2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-9299ae545d843a85c3a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-1900000000-502f4d16ee83d0ef4896Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056u-9400000000-30b666a9cbc9bb8d4dd2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-c6eacf3424c49442e7b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-0900000000-bafc189a76fa9f387f58Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-8900000000-ae2437462e1056c19c21Spectrum
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 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
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.. .