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Showing Compound (4-Methylphenyl)acetaldehyde (FDB000809)

Record Information
Version1.0
Creation date2010-04-08 22:04:43 UTC
Update date2015-07-20 21:34:41 UTC
Primary IDFDB000809
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(4-Methylphenyl)acetaldehyde
Description(4-Methylphenyl)acetaldehyde belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde (4-Methylphenyl)acetaldehyde is a sweet, cortex, and fresh tasting compound. Based on a literature review very few articles have been published on (4-Methylphenyl)acetaldehyde.
CAS Number104-09-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
4-Methyl-benzeneacetaldehydeHMDB
4-MethylbenzeneacetaldehydeHMDB
4-Methylbenzeneacetaldehyde, 9ciHMDB
FEMA 3071HMDB
P-MethylphenylacetaldehydeHMDB
P-Tolyl-acetaldehydeHMDB
P-TolylacetaldehydeHMDB
P-Tolylacetaldehyde, 8ciHMDB
P-TolylactaldehydeHMDB
4-Methylbenzeneacetaldehyde, 9CIdb_source
Acetaldehyde, p-tolyl-biospider
Benzeneacetaldehyde, 4-methyl-biospider
Methylphenylacetaldehyde, p-biospider
P-tolyl-acetaldehydebiospider
P-tolylacetaldehydebiospider
p-Tolylacetaldehyde, 8CIdb_source
P-tolylactaldehydebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.39 g/LALOGPS
logP2.06ALOGPS
logP1.97ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.48 m³·mol⁻¹ChemAxon
Polarizability15.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H10O
IUPAC name2-(4-methylphenyl)acetaldehyde
InChI IdentifierInChI=1S/C9H10O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,7H,6H2,1H3
InChI KeyCIXAYNMKFFQEFU-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=C(CC=O)C=C1
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
Classification
Description Belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetaldehydes
Direct ParentPhenylacetaldehydes
Alternative Parents
Substituents
  • Phenylacetaldehyde
  • Toluene
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

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 PointMp 40°DFC
Boiling PointBp10 96°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
Predicted GC-MS(4-Methylphenyl)acetaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pc0-5900000000-e2eb710d0c7df2f4a16dSpectrum
Predicted GC-MS(4-Methylphenyl)acetaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-320bab540868d88eb8612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-1900000000-93f81f952c27e31640722016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0693-9600000000-3bcaf0c912298e62d6cf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-02c352d75a7f9d67895e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-eddc8659b68819df5f592016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-948d87a56a9342f3a0b72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-873887ea7aa81628e5792021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-a5ecf0bc371592313e422021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-6900000000-926edbae31e9cf55f94c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9500000000-eb114997d3c80cd3db252021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9300000000-ffed0625fc5896a25a942021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9100000000-440d97c61f46678516642021-09-22View Spectrum
NMRNot Available
ChemSpider ID21159447
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61006
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29639
CRC / DFC (Dictionary of Food Compounds) IDBHX26-C:BHX26-C
EAFUS ID3687
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1331071
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
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cortex
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lilac
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
narcissus
  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