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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:00 UTC
Update Date2019-07-23 06:20:32 UTC
HMDB IDHMDB0036171
Secondary Accession Numbers
  • HMDB36171
Metabolite Identification
Common 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).
Structure
Data?1563862832
Synonyms
ValueSource
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
Chemical FormulaC12H16O
Average Molecular Weight176.2548
Monoisotopic Molecular Weight176.120115134
IUPAC Name3-[4-(propan-2-yl)phenyl]propanal
Traditional Name3-(4-isopropylphenyl)propanal
CAS Registry Number7775-00-0
SMILES
CC(C)C1=CC=C(CCC=O)C=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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:

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 Solubility0.023 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-2900000000-4bddba5cca6961069c08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-1d2e8239c238849f91d3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-2900000000-0406e0d2d535bbe8ba91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-7900000000-668db50b4c44a872559eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-03f89e49e7a31bcd5016Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-be42831aefb041193269Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-379f8506521c74c94416Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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
FooDB IDFDB015025
KNApSAcK IDNot Available
Chemspider ID56405
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62654
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.