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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:19 UTC
Update Date2019-01-11 19:43:54 UTC
HMDB IDHMDB0032024
Secondary Accession Numbers
  • HMDB32024
Metabolite Identification
Common Name4-Ethylbenzaldehyde
Description4-Ethylbenzaldehyde is found in alcoholic beverages. 4-Ethylbenzaldehyde is present in roasted chicken, cider, tea and roasted peanuts. 4-Ethylbenzaldehyde is a flavouring ingredien
Structure
Data?1547235834
Synonyms
ValueSource
4-Ethyl-benzaldehydeHMDB
BENZALDEHYDE,4-ethylHMDB
EBALHMDB
Ethyl benzaldehydeHMDB
Ethyl-benzaldehydeHMDB
FEMA 3756HMDB
P-Ethyl-benzaldehydeHMDB
P-EthylbenzaldehydeHMDB
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
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
DescriptionThis compound 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
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-7900000000-6a3ae9843f99712bf916JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-3900000000-d03f4f4d16760a07a4e0JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-8900000000-82ca7060f7613dd16c1dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-7900000000-6a3ae9843f99712bf916JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-3900000000-d03f4f4d16760a07a4e0JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-8900000000-82ca7060f7613dd16c1dJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-067i-2900000000-d010447bf25b4ddfa431JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-0ae14cf704183806f2c6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-09a3700ff74df97af5daJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i2l-9300000000-2edeec0cc3b65da2078cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-869ebcc7c9552522b81eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-b4c298347aafc757d258JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3900000000-9bd655656f5f06a1f101JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
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 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
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Caviglioli G, Valeria P, Brunella P, Sergio C, Attilia A, Gaetano B: Identification of degradation products of ibuprofen arising from oxidative and thermal treatments. J Pharm Biomed Anal. 2002 Oct 15;30(3):499-509. [PubMed:12367674 ]
  2. Chen QX, Song KK, Wang Q, Huang H: Inhibitory effects on mushroom tyrosinase by some alkylbenzaldehydes. J Enzyme Inhib Med Chem. 2003 Dec;18(6):491-6. [PubMed:15008513 ]
  3. Pennarun AL, Prost C, Haure J, Demaimay M: Comparison of two microalgal diets. 2. Influence on odorant composition and organoleptic qualities of raw oysters (Crassostrea gigas). J Agric Food Chem. 2003 Mar 26;51(7):2011-8. [PubMed:12643667 ]
  4. Racz G, Csenki Z, Kovacs R, Hegyi A, Baska F, Sujbert L, Zsakovics I, Kis R, Gustafson R, Urbanyi B, Szende B: Subacute toxicity assessment of water disinfection byproducts on zebrafish. Pathol Oncol Res. 2012 Jul;18(3):579-84. doi: 10.1007/s12253-011-9479-3. Epub 2011 Dec 11. [PubMed:22161134 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .