Record Information
Version1.0
Creation date2010-04-08 22:11:36 UTC
Update date2015-07-20 23:13:47 UTC
Primary IDFDB015025
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-(4-Isopropylphenyl)propanal
Description3-(4-Isopropylphenyl)propanal, also known as 3-(p-cumenyl)propionaldehyde or 4-(1-methylethyl)-benzenepropanal, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 3-(4-Isopropylphenyl)propanal is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number7775-00-0
Structure
Thumb
Synonyms
SynonymSource
3-(p-Cumenyl)propionaldehydeHMDB
3-(p-Isopropylphenyl)propionaldehydeHMDB
3-(p-Isopropylphenyl)propionaldeydeHMDB
3-p-Cumenyl-propionaldehydeHMDB
3-p-CumenylpropionaldehydeHMDB
4-(1-Methylethyl)-benzenepropanalHMDB
4-(1-Methylethyl)benzenepropanalHMDB
4-(1-Methylethyl)benzenepropanal, 9ciHMDB
CuminacetaldehydeHMDB
Cuminyl acetaldehydeHMDB
FEMA 2957HMDB
p-CymylpropanalHMDB
p-Isopropyl-hydrocinnamaldehydeHMDB
p-IsopropylhydrocinnamaldehydeHMDB
3-P-Cumenyl-propionaldehydeHMDB
4-(1-Methylethyl)benzenepropanal, 9CIdb_source
Benzenepropanal, 4-(1-methylethyl)-biospider
Cymylpropanal, p-biospider
Hydrocinnamaldehyde, p-isopropyl-biospider
Isopropylhydrocinnamaldehyde, p-biospider
P-CymylpropanalHMDB
P-Isopropyl-hydrocinnamaldehydeHMDB
P-IsopropylhydrocinnamaldehydeHMDB
Propionaldehyde, 3-P-cumenyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP3.72ALOGPS
logP3.14ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)15.3ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.23 m³·mol⁻¹ChemAxon
Polarizability21.14 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H16O
IUPAC name3-[4-(propan-2-yl)phenyl]propanal
InChI IdentifierInChI=1S/C12H16O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5-10H,3-4H2,1-2H3
InChI KeyRLEFOSDUWZYGOS-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=CC=C(CCC=O)C=C1
Average Molecular Weight176.2548
Monoisotopic Molecular Weight176.120115134
Classification
Description belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • P-cymene
  • Phenylpropane
  • Cumene
  • Benzenoid
  • Monocyclic benzene moiety
  • 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

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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, Positivesplash10-001i-2900000000-4bddba5cca6961069c08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-1d2e8239c238849f91d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-2900000000-0406e0d2d535bbe8ba91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-7900000000-668db50b4c44a872559eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-03f89e49e7a31bcd5016View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-be42831aefb041193269View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-379f8506521c74c94416View in MoNA
ChemSpider ID56405
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62654
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36171
CRC / DFC (Dictionary of Food Compounds) IDJXY21-U:JXY21-U
EAFUS ID1934
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034191
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.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
muguet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
melon
  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