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Showing Compound (±)-2-Methyl-4-phenylbutanal (FDB016175)

Record Information
Version1.0
Creation date2010-04-08 22:12:17 UTC
Update date2018-05-28 18:59:55 UTC
Primary IDFDB016175
Secondary Accession Numbers
  • FDB009856
Chemical Information
FooDB Name(±)-2-Methyl-4-phenylbutanal
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.
CAS Number40654-82-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Methyl-4-phenyl-butyraldehydeHMDB
2-Methyl-4-phenylbutanalHMDB
4-Phenyl-2-methylbutanalHMDB
alpha-Methyl-benzenebutanalHMDB
alpha-MethylbenzenebutanalHMDB
Predicted 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
Chemical FormulaC11H14O
IUPAC name2-methyl-4-phenylbutanal
InChI IdentifierInChI=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
Isomeric SMILESCC(CCC1=CC=CC=C1)C=O
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
Classification
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

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
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 PointBp0.15 53-55°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd2020 0.95DFC
Refractive Indexn20D 1.5059DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methyl-4-phenylbutyraldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0036-9500000000-0a07ab1c4012a28d8e58Spectrum
Predicted GC-MS2-Methyl-4-phenylbutyraldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-54e526c4be1cf9f07ef22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06xx-9600000000-14f86c4054f359eb33fb2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-f20fa7fa837189ba6dd32016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-4364a1b282366c1e2d132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-ed9d434608616db01c502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-cd3a0fac388f0d56d1192016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-8204f61accff72ae14412021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06si-2900000000-67cc77bc104005721dc42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9100000000-14de5f82be3a793845822021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9400000000-98bdacf045330b836a622021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-6900000000-ab13625a18a6b6cf4ff32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9300000000-8c1479758bdeaa71039a2021-09-23View Spectrum
NMRNot Available
ChemSpider ID56636
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62911
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32415
CRC / DFC (Dictionary of Food Compounds) IDKOO12-U:KOP57-Q
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference