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Showing Compound 4-Ethylbenzaldehyde (FDB008722)

Record Information
Version1.0
Creation date2010-04-08 22:08:13 UTC
Update date2020-09-17 15:31:11 UTC
Primary IDFDB008722
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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 (http://www.thegoodscentscompany.com/data/rw1038111.html#toorgano). 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 Z. mays (https://doi.org/10.1007/s11356-017-0140-x).
CAS Number4748-78-1
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
4-Ethyl-benzaldehydeHMDB
BENZALDEHYDE,4-ethylHMDB
EBALHMDB
Ethyl benzaldehydeHMDB
Ethyl-benzaldehydeHMDB
FEMA 3756HMDB
P-Ethyl-benzaldehydeHMDB
P-EthylbenzaldehydeHMDB
Benzaldehyde, 4-ethyl-biospider
Benzaldehyde, ethyl-biospider
Benzaldehyde, p-ethyl-biospider
BENZALDEHYDE,4-ETHYLbiospider
Ethylbenzaldehyde, p-biospider
P-ethylbenzaldehydebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.36 g/LALOGPS
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
Chemical FormulaC9H10O
IUPAC name4-ethylbenzaldehyde
InChI IdentifierInChI=1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3
InChI KeyQNGNSVIICDLXHT-UHFFFAOYSA-N
Isomeric SMILESCCC1=CC=C(C=O)C=C1
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 80.56%; H 7.51%; O 11.92%DFC
Melting PointNot Available
Boiling PointBp10 109-110°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
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
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-0ae14cf704183806f2c62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-09a3700ff74df97af5da2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i2l-9300000000-2edeec0cc3b65da2078c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-869ebcc7c9552522b81e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-b4c298347aafc757d2582017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3900000000-9bd655656f5f06a1f1012017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-b646282963ddd573b4f42021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-1900000000-491e7fa9956be0e702f82021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-9400000000-0b78a8bd01423970c6382021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-bb9d5b1dcb5a8f18b3142021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-7900000000-f76d045c51970e2bcb0e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9000000000-75a5666babf76ef6791e2021-09-25View Spectrum
NMRNot Available
ChemSpider ID21105903
ChEMBL IDCHEMBL1887227
KEGG Compound IDNot Available
Pubchem Compound ID20861
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32024
CRC / DFC (Dictionary of Food Compounds) IDDSZ04-Z:DSZ04-Z
EAFUS ID1152
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID4748-78-1
GoodScent IDrw1038111
SuperScent ID20861
Wikipedia ID4-Ethylbenzaldehyde
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference