Record Information
Version1.0
Creation date2010-04-08 22:10:02 UTC
Update date2015-07-20 22:48:06 UTC
Primary IDFDB012201
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Ethoxybenzaldehyde
DescriptionPresent in black tea. Flavouring ingredient
CAS Number10031-82-0
Structure
Thumb
Synonyms
SynonymSource
4-(ethyloxy)benzaldehydebiospider
4-Ethoxy-benzaldehydeHMDB
4-Ethoxybenzaldehydedb_source
Benzaldehyde, 4-ethoxy-biospider
Benzaldehyde, p-ethoxy-biospider
Ethoxybenzaldehydebiospider
Ethoxybenzaldehyde, p-biospider
FEMA 2413db_source
Homoanisaldehydebiospider
P-Ethoxy-benzaldehydeHMDB
P-ethoxybenzaldehydebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.74 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H10O2
IUPAC name4-ethoxybenzaldehyde
InChI IdentifierInChI=1S/C9H10O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-7H,2H2,1H3
InChI KeyInChIKey=JRHHJNMASOIRDS-UHFFFAOYSA-N
Isomeric SMILESCCOC1=CC=C(C=O)C=C1
Average Molecular Weight150
Monoisotopic Molecular Weight150
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 71.98%; H 6.71%; O 21.31%DFC
Melting PointMp 13-14°DFC
Boiling PointBp20 140°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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-3900000000-89c446c6a0007d71fca2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-9299ae545d843a85c3a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-1900000000-502f4d16ee83d0ef4896View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056u-9400000000-30b666a9cbc9bb8d4dd2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-c6eacf3424c49442e7b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-0900000000-bafc189a76fa9f387f58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-8900000000-ae2437462e1056c19c21View in MoNA
ChemSpider ID21105889
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24834
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33970
CRC / DFC (Dictionary of Food Compounds) IDFBR96-V:HFB68-K
EAFUS ID1122
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1022121
SuperScent IDNot Available
Wikipedia IDNot Available
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. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
anisic
  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