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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:41 UTC
Update Date2022-03-07 02:53:21 UTC
HMDB IDHMDB0032415
Secondary Accession Numbers
  • HMDB32415
Metabolite Identification
Common Name2-Methyl-4-phenylbutyraldehyde
Description2-Methyl-4-phenylbutyraldehyde belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 2-Methyl-4-phenylbutyraldehyde.
Structure
Data?1563862260
Synonyms
ValueSource
2-Methyl-4-phenyl-butyraldehydeHMDB
2-Methyl-4-phenylbutanalHMDB
4-Phenyl-2-methylbutanalHMDB
alpha-Methyl-benzenebutanalHMDB
alpha-MethylbenzenebutanalHMDB
Chemical FormulaC11H14O
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
IUPAC Name2-methyl-4-phenylbutanal
Traditional Name2-methyl-4-phenylbutanal
CAS Registry Number40654-82-8
SMILES
CC(CCC1=CC=CC=C1)C=O
InChI Identifier
InChI=1S/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3
InChI KeyRLFLIPVJQTWXKR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • 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
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point253.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility205.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.698 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.072 g/LALOGPS
logP2.83ALOGPS
logP2.88ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)15.71ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.22 m³·mol⁻¹ChemAxon
Polarizability18.91 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]+136.34731661259
DarkChem[M-H]-134.34431661259
DeepCCS[M+H]+135.85530932474
DeepCCS[M-H]-132.48530932474
DeepCCS[M-2H]-169.80430932474
DeepCCS[M+Na]+145.14930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-4-phenylbutyraldehydeCC(CCC1=CC=CC=C1)C=O1942.1Standard polar33892256
2-Methyl-4-phenylbutyraldehydeCC(CCC1=CC=CC=C1)C=O1287.3Standard non polar33892256
2-Methyl-4-phenylbutyraldehydeCC(CCC1=CC=CC=C1)C=O1308.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-4-phenylbutyraldehyde,1TMS,isomer #1CC(=CO[Si](C)(C)C)CCC1=CC=CC=C11513.4Semi standard non polar33892256
2-Methyl-4-phenylbutyraldehyde,1TMS,isomer #1CC(=CO[Si](C)(C)C)CCC1=CC=CC=C11463.2Standard non polar33892256
2-Methyl-4-phenylbutyraldehyde,1TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)CCC1=CC=CC=C11749.3Semi standard non polar33892256
2-Methyl-4-phenylbutyraldehyde,1TBDMS,isomer #1CC(=CO[Si](C)(C)C(C)(C)C)CCC1=CC=CC=C11679.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-phenylbutyraldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0036-9500000000-0a07ab1c4012a28d8e582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 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-Methyl-4-phenylbutyraldehyde 10V, Positive-QTOFsplash10-03di-2900000000-54e526c4be1cf9f07ef22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 20V, Positive-QTOFsplash10-06xx-9600000000-14f86c4054f359eb33fb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 40V, Positive-QTOFsplash10-052f-9200000000-f20fa7fa837189ba6dd32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 10V, Negative-QTOFsplash10-03di-0900000000-4364a1b282366c1e2d132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 20V, Negative-QTOFsplash10-03di-0900000000-ed9d434608616db01c502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 40V, Negative-QTOFsplash10-0a4l-9200000000-cd3a0fac388f0d56d1192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 10V, Negative-QTOFsplash10-03di-1900000000-8204f61accff72ae14412021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 20V, Negative-QTOFsplash10-06si-2900000000-67cc77bc104005721dc42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 40V, Negative-QTOFsplash10-002f-9100000000-14de5f82be3a793845822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 10V, Positive-QTOFsplash10-0006-9400000000-98bdacf045330b836a622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 20V, Positive-QTOFsplash10-0a4l-6900000000-ab13625a18a6b6cf4ff32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenylbutyraldehyde 40V, Positive-QTOFsplash10-002f-9300000000-8c1479758bdeaa71039a2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB016175
KNApSAcK IDNot Available
Chemspider ID56636
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62911
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032931
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .