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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:17:52 UTC
Update Date2021-10-13 06:33:42 UTC
HMDB IDHMDB0033562
Secondary Accession Numbers
  • HMDB33562
Metabolite Identification
Common Name3-Methyl-2-phenylbutanal
Description3-Methyl-2-phenylbutanal belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. 3-Methyl-2-phenylbutanal is a bitter, fruity, and green tasting compound. Based on a literature review very few articles have been published on 3-Methyl-2-phenylbutanal.
Structure
Data?1563862425
Synonyms
ValueSource
3-Methyl-2-phenyl-butraldehydeHMDB
3-Methyl-2-phenylbutyraldehydeHMDB
a-(1-Methylethyl)benzeneacetaldehyde, 9ciHMDB
alpha-(1-Methylethyl)-benzeneacetaldehydeHMDB
alpha-(1-Methylethyl)benzeneacetaldehydeHMDB
alpha-IsopropylphenylacetaldehydeHMDB
alpha-PhenylisopentanalHMDB
alpha-PhenylisovaleraldehydeHMDB
FEMA 2738HMDB
Chemical FormulaC11H14O
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
IUPAC Name3-methyl-2-phenylbutanal
Traditional Name3-methyl-2-phenylbutanal
CAS Registry Number2439-44-3
SMILES
CC(C)C(C=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14O/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-9,11H,1-2H3
InChI KeyUKEXEDXJYSMZGZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetaldehydes
Direct ParentPhenylacetaldehydes
Alternative Parents
Substituents
  • Phenylpropane
  • Phenylacetaldehyde
  • 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 Point238.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility237.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.005 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP10(2.9) g/LALOGPS
logP10(2.73) g/LChemAxon
logS10(-3.1) g/LALOGPS
pKa (Strongest Acidic)16.67ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.16 m³·mol⁻¹ChemAxon
Polarizability18.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.89931661259
DarkChem[M-H]-132.47131661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-2-phenylbutanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-6900000000-f60aa504d57ee0bdef3c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyl-2-phenylbutanal 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-Methyl-2-phenylbutanal 10V, Positive-QTOFsplash10-03di-0900000000-d210be5f4740213c1dd02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-phenylbutanal 20V, Positive-QTOFsplash10-03k9-2900000000-574519aed138132a48a72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-phenylbutanal 40V, Positive-QTOFsplash10-00mp-9800000000-d5c751a1390c327258b72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-phenylbutanal 10V, Negative-QTOFsplash10-03di-0900000000-922ceae1d718a317bfd62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-phenylbutanal 20V, Negative-QTOFsplash10-03di-1900000000-2bef402575406fd4737d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-phenylbutanal 40V, Negative-QTOFsplash10-00o3-9400000000-3487bd4c9d14032b077d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-phenylbutanal 10V, Positive-QTOFsplash10-0006-5900000000-653fb6d3cb14372c536a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-phenylbutanal 20V, Positive-QTOFsplash10-0006-9500000000-8b3d0f02ccaa495e35f72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-phenylbutanal 40V, Positive-QTOFsplash10-0006-9500000000-d3849f64b2fc9465e4292021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-phenylbutanal 10V, Negative-QTOFsplash10-01q9-0900000000-58c5160654621f032cdd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-phenylbutanal 20V, Negative-QTOFsplash10-001i-2900000000-d0c10b113510dc7ea46b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyl-2-phenylbutanal 40V, Negative-QTOFsplash10-00or-9500000000-9d160b43f23992949eb12021-09-22Wishart 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 IDFDB011631
KNApSAcK IDNot Available
Chemspider ID15962892
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12255414
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032941
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.. .