Record Information
Version1.0
Creation date2010-04-08 22:09:44 UTC
Update date2018-05-28 23:31:09 UTC
Primary IDFDB011631
Secondary Accession Numbers
  • FDB011632
Chemical Information
FooDB Name3-Methyl-2-phenylbutanal
Description3-Methyl-2-phenylbutanal, also known as alpha-phenylisopentanal or alpha-phenylisovaleraldehyde, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methyl-2-phenylbutanal is a bitter, fruity, and green tasting compound.
CAS Number2439-44-3
Structure
Thumb
Synonyms
SynonymSource
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
a-(1-Methylethyl)benzeneacetaldehyde, 9CIdb_source
Alpha-isopropylphenylacetaldehydebiospider
Alpha-phenylisopentanalbiospider
Alpha-phenylisovaleraldehydebiospider
Benzeneacetaldehyde, alpha-(1-methylethyl)-biospider
Butraldehyde, 3-methyl-2-phenyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.9ALOGPS
logP2.73ChemAxon
logS-3.1ALOGPS
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 RuleYesChemAxon
Chemical FormulaC11H14O
IUPAC name3-methyl-2-phenylbutanal
InChI IdentifierInChI=1S/C11H14O/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-9,11H,1-2H3
InChI KeyUKEXEDXJYSMZGZ-UHFFFAOYSA-N
Isomeric SMILESCC(C)C(C=O)C1=CC=CC=C1
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
Classification
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

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 81.44%; H 8.70%; O 9.86%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-6900000000-f60aa504d57ee0bdef3cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-d210be5f4740213c1dd0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-2900000000-574519aed138132a48a7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mp-9800000000-d5c751a1390c327258b7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-922ceae1d718a317bfd6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1900000000-2bef402575406fd4737dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00o3-9400000000-3487bd4c9d14032b077dJSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12255414
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDGWN71-S:GWN71-S
EAFUS ID2464
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1032941
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference