Record Information
Version1.0
Creation date2010-04-08 22:15:43 UTC
Update date2018-05-29 01:51:25 UTC
Primary IDFDB021463
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Isopropylphenylacetaldehyde
Description4-Isopropylphenylacetaldehyde belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 4-Isopropylphenylacetaldehyde.
CAS Number4395-92-0
Structure
Thumb
Synonyms
SynonymSource
(P-Isopropylphenyl)-acetaldehydeHMDB
4-(1-Methylethyl)-benzeneacetaldehydeHMDB
4-(1-Methylethyl)benzeneacetaldehydeHMDB
4-(1-Methylethyl)benzeneacetaldehyde, 9ciHMDB
4-Isopropyl phenylacetaldehydeHMDB
CortexalHMDB
Cuminic acetaldehydeHMDB
Cumyl acetaldehydeHMDB
CumylacetaldehydeHMDB
FEMA 2954HMDB
Homocuminic aldehydeHMDB
P-Cymene-7-carboxaldehydeHMDB
P-Cymene-7-carboxaldehyde, 8ciHMDB
P-IsopropylphenylacetaldehydeHMDB
p-Isopropyl phenylacetaldehydeMeSH
Para-isopropyl phenylacetaldehydeMeSH
4-(1-Methylethyl)benzeneacetaldehyde, 9CIdb_source
Acetaldehyde, (p-isopropylphenyl)-biospider
Benzeneacetaldehyde, 4-(1-methylethyl)-biospider
Isopropylphenylacetaldehyde, p-biospider
p-Cymene-7-carboxaldehydebiospider
p-Cymene-7-carboxaldehyde, 8CIdb_source
P-isopropylphenylacetaldehydebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.086 g/LALOGPS
logP3.18ALOGPS
logP2.7ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)15.09ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.63 m³·mol⁻¹ChemAxon
Polarizability18.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H14O
IUPAC name2-[4-(propan-2-yl)phenyl]acetaldehyde
InChI IdentifierInChI=1S/C11H14O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,8-9H,7H2,1-2H3
InChI KeyFSKGFRBHGXIDSA-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=CC=C(CC=O)C=C1
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
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
  • P-cymene
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Phenylpropane
  • Phenylacetaldehyde
  • Cumene
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha-hydrogen aldehyde
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • 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 CompositionC 81.44%; H 8.70%; O 9.86%DFC
Melting PointNot Available
Boiling PointBp13 120°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.97DFC
Refractive Indexn20D 1.5109DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Isopropylphenylacetaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-015a-3900000000-135cb8c6755fa2f1ecb2Spectrum
Predicted GC-MS4-Isopropylphenylacetaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-3f03da931de96627e19bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-1900000000-6c82dc1c184177261701Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gc3-5900000000-abce8e76d0e5ac819246Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-429168d1d24528f6c019Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1900000000-5a782e909bcbf04d1f81Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9800000000-f0700675643ef7601f29Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0296-4900000000-969e4e877be71e0eedd8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9600000000-03d8e242be18c896b538Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9800000000-aff1a108365a7b9716b8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-bd5a0b9e0df7744b272cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-799dfe75a871318ab867Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-8900000000-2fc3cc0a6e7414a6dbedSpectrum
NMRNot Available
ChemSpider ID55291
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61359
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41493
CRC / DFC (Dictionary of Food Compounds) IDNXQ47-K:NXQ47-K
EAFUS ID1932
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007511
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
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fern
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
aldehydic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cumin
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference