Record Information
Version1.0
Creation date2010-04-08 22:08:13 UTC
Update date2018-01-23 19:05:58 UTC
Primary IDFDB008722
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Ethylbenzaldehyde
DescriptionPresent in roasted chicken, cider, tea and roasted peanuts. Flavouring ingredient. 4-Ethylbenzaldehyde is found in many foods, some of which are nuts, alcoholic beverages, tea, and animal foods.
CAS Number4748-78-1
Structure
Thumb
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-Ethyl-benzaldehydeHMDB
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-7900000000-6a3ae9843f99712bf916View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-3900000000-d03f4f4d16760a07a4e0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-8900000000-82ca7060f7613dd16c1dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-7900000000-6a3ae9843f99712bf916View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-3900000000-d03f4f4d16760a07a4e0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-8900000000-82ca7060f7613dd16c1dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-067i-2900000000-d010447bf25b4ddfa431View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-0ae14cf704183806f2c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-09a3700ff74df97af5daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i2l-9300000000-2edeec0cc3b65da2078cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-869ebcc7c9552522b81eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-b4c298347aafc757d258View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3900000000-9bd655656f5f06a1f101View in MoNA
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
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