Showing Compound Card for 4-Ethoxybenzaldehyde (CDB005694)

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Record Information
Version1.0
Created at2020-04-27 16:46:21 UTC
Updated at2021-01-04 18:49:09 UTC
CannabisDB IDCDB005694
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-Ethoxybenzaldehyde
Description4-Ethoxybenzaldehyde, also known as p-Ethoxybenzaldehyde or homoanisaldehyde is an ethoxy derivative of benzaldehyde. It 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 one of three structural isomers of ethoxybenzaldehyde wherein the ethoxy group is substituted at three positions (the 2, 3 and 4 positions). 4-Ethoxybenzaldehyde exists as a colorless to pale rose colored liquid. It has a sweet, anisic, spicy and floral aroma. 4-Ethoxybenzaldehyde has been detected, but not quantified in black tea. Industrially, 4-Ethoxybenzaldehyde is used as a flavouring ingredient and a cosmetic/perfuming agent. Ethoxybenzaldehydes are found in marijuana (cannabis) smoke. 4-Ethoxybenzaldehyde is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-(Ethyloxy)benzaldehydeHMDB
4-Ethoxy-benzaldehydeHMDB
EthoxybenzaldehydeHMDB
FEMA 2413HMDB
HomoanisaldehydeHMDB
P-Ethoxy-benzaldehydeHMDB
P-EthoxybenzaldehydeHMDB
Chemical FormulaC9H10O2
Average Molecular Weight150.17
Monoisotopic Molecular Weight150.0681
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
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Ethoxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-3900000000-89c446c6a0007d71fca2Spectrum
Predicted GC-MS4-Ethoxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-Ethoxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-9299ae545d843a85c3a92016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-1900000000-502f4d16ee83d0ef48962016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056u-9400000000-30b666a9cbc9bb8d4dd22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-c6eacf3424c49442e7b82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-0900000000-bafc189a76fa9f387f582016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-8900000000-ae2437462e1056c19c212016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006t-0900000000-3a1f4061d38708bc76982021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-3900000000-3aa253876ab00368bda92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xu-9700000000-a7e5391e2d393b965fe32021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fk9-1900000000-8d34e14bc1e0de2f84ab2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-2900000000-9a3bd5eb7325491cb56f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-102c-9200000000-7dc17823a28adc52b6792021-09-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0033970
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
References
General ReferencesNot Available