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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:05:53 UTC
Update Date2023-02-21 17:23:18 UTC
HMDB IDHMDB0033382
Secondary Accession Numbers
  • HMDB33382
Metabolite Identification
Common Name2-(4-Methylphenyl)propanal
Description2-(4-Methylphenyl)propanal, also known as 4-methylhydratropaldehyde or 2-(p-tolyl)propionic aldehyde, 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 2-(4-Methylphenyl)propanal.
Structure
Data?1677000198
Synonyms
ValueSource
2-(p-Tolyl)propionic aldehydeMeSH
4-MethylhydratropaldehydeMeSH
p-MethylhydratropaldehydeMeSH
Para-methylhydratropaldehydeMeSH
2-P-TolylpropionaldehydeHMDB
a,4-Dimethylbenzeneacetaldehyde, 9ciHMDB
FEMA 3078HMDB
P-Methylhydratropaldehyde, 8ciHMDB
P-Methylhydratropic aldehydeHMDB
Chemical FormulaC10H12O
Average Molecular Weight148.2017
Monoisotopic Molecular Weight148.088815006
IUPAC Name2-(4-methylphenyl)propanal
Traditional Name4-methylhydratropaldehyde
CAS Registry Number99-72-9
SMILES
CC(C=O)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3
InChI KeyJTZWVKUZBNHSSW-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
  • Phenylacetaldehyde
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • 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 Point222.00 to 224.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility558.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.544 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP2.55ALOGPS
logP2.51ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)15.61ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.06 m³·mol⁻¹ChemAxon
Polarizability17.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.27831661259
DarkChem[M-H]-129.56331661259
DeepCCS[M+H]+137.40630932474
DeepCCS[M-H]-133.88230932474
DeepCCS[M-2H]-171.18230932474
DeepCCS[M+Na]+146.71930932474
AllCCS[M+H]+129.232859911
AllCCS[M+H-H2O]+124.632859911
AllCCS[M+NH4]+133.632859911
AllCCS[M+Na]+134.832859911
AllCCS[M-H]-132.332859911
AllCCS[M+Na-2H]-133.732859911
AllCCS[M+HCOO]-135.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(4-Methylphenyl)propanalCC(C=O)C1=CC=C(C)C=C11812.3Standard polar33892256
2-(4-Methylphenyl)propanalCC(C=O)C1=CC=C(C)C=C11180.0Standard non polar33892256
2-(4-Methylphenyl)propanalCC(C=O)C1=CC=C(C)C=C11223.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(4-Methylphenyl)propanal,1TMS,isomer #1CC(=CO[Si](C)(C)C)C1=CC=C(C)C=C11471.6Semi standard non polar33892256
2-(4-Methylphenyl)propanal,1TMS,isomer #1CC(=CO[Si](C)(C)C)C1=CC=C(C)C=C11402.8Standard non polar33892256
2-(4-Methylphenyl)propanal,1TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)C1=CC=C(C)C=C11732.4Semi standard non polar33892256
2-(4-Methylphenyl)propanal,1TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)C1=CC=C(C)C=C11619.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methylphenyl)propanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-5900000000-664196b6c1bcb676620a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methylphenyl)propanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methylphenyl)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 - 2-(4-Methylphenyl)propanal 10V, Positive-QTOFsplash10-0002-0900000000-affece28c82f586ef14c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 20V, Positive-QTOFsplash10-0002-3900000000-7bb246c7a41de235066b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 40V, Positive-QTOFsplash10-0gbc-9600000000-c42e68e64a78ebf5eb7e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 10V, Negative-QTOFsplash10-0002-0900000000-2bb35b33f32247612c8f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 20V, Negative-QTOFsplash10-0002-1900000000-f00a38c3cd6788dbcd522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 40V, Negative-QTOFsplash10-052f-9300000000-15c53d429ac9bffa8bce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 10V, Negative-QTOFsplash10-014i-3900000000-b506efb8c8107c1c73842021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 20V, Negative-QTOFsplash10-014l-6900000000-5c1ad9f47ec60ed7e9e02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 40V, Negative-QTOFsplash10-0006-9500000000-4d9c87cd9473c0ae0eee2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 10V, Positive-QTOFsplash10-00lu-2900000000-e77db9b4d9b88019c6e52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 20V, Positive-QTOFsplash10-00kf-9700000000-03242dc935430b6cf5db2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 40V, Positive-QTOFsplash10-00mo-9300000000-49e5eded5142d0975e992021-09-25Wishart 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 IDFDB011412
KNApSAcK IDC00058295
Chemspider ID54951
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60990
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028341
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.