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Record Information
Version1.0
Created at2020-03-18 23:27:34 UTC
Updated at2020-12-07 19:07:12 UTC
CannabisDB IDCDB000175
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-Ethylbenzaldehyde
Description4-Ethylbenzaldehyde, also known as benzaldehyde,4-ethyl or EBAL, 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-Ethylbenzaldehyde is a neutral compound. 4-Ethylbenzaldehyde is a colorless to pale yellow clear liquid with a bitter almond, sweet, anise, cherry odor ( Ref:DOI ). 4-Ethylbenzaldehyde has been in alcoholic beverages, nuts, and tea. This could make 4-ethylbenzaldehyde a potential biomarker for the consumption of these foods. 4-Ethylbenzaldehye is a derivative of benzaldehyde. As a volatile component 4-ethylbenzaldehyde is found in plants such as cannabis (PMID: 6991645 ) and Z. mays ( Ref:DOI ).
Structure
Thumb
Synonyms
ValueSource
4-Ethyl-benzaldehydeHMDB
BENZALDEHYDE,4-ethylHMDB
EBALHMDB
Ethyl benzaldehydeHMDB
Ethyl-benzaldehydeHMDB
FEMA 3756HMDB
P-Ethyl-benzaldehydeHMDB
P-EthylbenzaldehydeHMDB
Chemical FormulaC9H10O
Average Molecular Weight134.18
Monoisotopic Molecular Weight134.0732
IUPAC Name4-ethylbenzaldehyde
Traditional Name4-ethylbenzaldehyde
CAS Registry Number4748-78-1
SMILES
CCC1=CC=C(C=O)C=C1
InChI Identifier
InChI=1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3
InChI KeyQNGNSVIICDLXHT-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
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • 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:

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.71ALOGPS
logP2.64ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.28 m³·mol⁻¹ChemAxon
Polarizability15.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS4-Ethylbenzaldehyde, non-derivatized, GC-MS Spectrumsplash10-001i-7900000000-6a3ae9843f99712bf916Spectrum
GC-MS4-Ethylbenzaldehyde, non-derivatized, GC-MS Spectrumsplash10-001i-3900000000-d03f4f4d16760a07a4e0Spectrum
GC-MS4-Ethylbenzaldehyde, non-derivatized, GC-MS Spectrumsplash10-001i-8900000000-82ca7060f7613dd16c1dSpectrum
GC-MS4-Ethylbenzaldehyde, non-derivatized, GC-MS Spectrumsplash10-001i-7900000000-6a3ae9843f99712bf916Spectrum
GC-MS4-Ethylbenzaldehyde, non-derivatized, GC-MS Spectrumsplash10-001i-3900000000-d03f4f4d16760a07a4e0Spectrum
GC-MS4-Ethylbenzaldehyde, non-derivatized, GC-MS Spectrumsplash10-001i-8900000000-82ca7060f7613dd16c1dSpectrum
Predicted GC-MS4-Ethylbenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-067i-2900000000-d010447bf25b4ddfa431Spectrum
Predicted GC-MS4-Ethylbenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
Receptors
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0032024
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008722
KNApSAcK IDNot Available
Chemspider ID21105903
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Ethylbenzaldehyde
METLIN IDNot Available
PubChem Compound20861
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]

Only showing the first 10 proteins. There are 25 proteins in total.

Only showing the first 10 proteins. There are 25 proteins in total.