Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:00 UTC
Update Date2023-02-21 17:25:08 UTC
HMDB IDHMDB0036171
Secondary Accession Numbers
  • HMDB36171
Metabolite Identification
Common Name3-(4-Isopropylphenyl)propanal
Description3-(4-Isopropylphenyl)propanal 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 3-(4-Isopropylphenyl)propanal.
Structure
Data?1677000308
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
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point253.00 to 254.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility60.17 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.370The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.05131661259
DarkChem[M-H]-140.1431661259
DeepCCS[M+H]+145.06830932474
DeepCCS[M-H]-141.2430932474
DeepCCS[M-2H]-178.82130932474
DeepCCS[M+Na]+154.35930932474
AllCCS[M+H]+139.432859911
AllCCS[M+H-H2O]+135.132859911
AllCCS[M+NH4]+143.432859911
AllCCS[M+Na]+144.532859911
AllCCS[M-H]-144.332859911
AllCCS[M+Na-2H]-145.332859911
AllCCS[M+HCOO]-146.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(4-Isopropylphenyl)propanalCC(C)C1=CC=C(CCC=O)C=C11948.1Standard polar33892256
3-(4-Isopropylphenyl)propanalCC(C)C1=CC=C(CCC=O)C=C11345.7Standard non polar33892256
3-(4-Isopropylphenyl)propanalCC(C)C1=CC=C(CCC=O)C=C11409.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(4-Isopropylphenyl)propanal,1TMS,isomer #1CC(C)C1=CC=C(CC=CO[Si](C)(C)C)C=C11639.0Semi standard non polar33892256
3-(4-Isopropylphenyl)propanal,1TMS,isomer #1CC(C)C1=CC=C(CC=CO[Si](C)(C)C)C=C11616.8Standard non polar33892256
3-(4-Isopropylphenyl)propanal,1TBDMS,isomer #1CC(C)C1=CC=C(CC=CO[Si](C)(C)C(C)(C)C)C=C11872.3Semi standard non polar33892256
3-(4-Isopropylphenyl)propanal,1TBDMS,isomer #1CC(C)C1=CC=C(CC=CO[Si](C)(C)C(C)(C)C)C=C11835.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Isopropylphenyl)propanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-2900000000-4bddba5cca6961069c082017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Isopropylphenyl)propanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Isopropylphenyl)propanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 10V, Positive-QTOFsplash10-004i-0900000000-1d2e8239c238849f91d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 20V, Positive-QTOFsplash10-056r-2900000000-0406e0d2d535bbe8ba912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 40V, Positive-QTOFsplash10-066u-7900000000-668db50b4c44a872559e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 10V, Negative-QTOFsplash10-004i-0900000000-03f89e49e7a31bcd50162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 20V, Negative-QTOFsplash10-004i-1900000000-be42831aefb0411932692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 40V, Negative-QTOFsplash10-0006-9300000000-379f8506521c74c944162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 10V, Negative-QTOFsplash10-004i-0900000000-60f16f9c633bc42b57712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 20V, Negative-QTOFsplash10-001i-0900000000-207c6038463cec96369d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 40V, Negative-QTOFsplash10-0006-4900000000-51e57418a9dca8f2400a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 10V, Positive-QTOFsplash10-004i-1900000000-781727f71a6abef1039c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 20V, Positive-QTOFsplash10-066u-3900000000-8e5f8cf38ba040334efe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Isopropylphenyl)propanal 40V, Positive-QTOFsplash10-0006-9700000000-52782c7b7e64114c20a32021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
MarkerDB IDNot Available
Good Scents IDrw1034191
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.