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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:57 UTC
Update Date2023-02-21 17:25:47 UTC
HMDB IDHMDB0037292
Secondary Accession Numbers
  • HMDB37292
Metabolite Identification
Common Name2-Butyl-3-phenyl-2-propen-1-al
Description2-Butyl-3-phenyl-2-propen-1-al belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. 2-Butyl-3-phenyl-2-propen-1-al is a floral, green, and herbal tasting compound. Based on a literature review very few articles have been published on 2-Butyl-3-phenyl-2-propen-1-al.
Structure
Data?1677000347
Synonyms
ValueSource
2-(Phenylmethylene)-hexanalHMDB
2-(Phenylmethylene)hexanalHMDB
2-(Phenylmethylene)hexanal, 9ciHMDB
2-BenzylidenehexanalHMDB
a-ButylcinnamaldehydeHMDB
alpha-Butyl-beta-phenylacroleinHMDB
alpha-Butyl-cinnamaldehydeHMDB
alpha-ButylcinnamaldehydeHMDB
alpha-Butylcinnamic aldehydeHMDB
alpha-N-Butyl-beta-phenylacroleinHMDB
Butyl cinnamic aldehydeHMDB
FEMA 2191HMDB
Chemical FormulaC13H16O
Average Molecular Weight188.2655
Monoisotopic Molecular Weight188.120115134
IUPAC Name(2Z)-2-(phenylmethylidene)hexanal
Traditional Name(2Z)-2-(phenylmethylidene)hexanal
CAS Registry Number7492-44-6
SMILES
CCCC\C(C=O)=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10-
InChI KeyGFBCBQNBXRPRQD-RAXLEYEMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamaldehydes
Sub ClassNot Available
Direct ParentCinnamaldehydes
Alternative Parents
Substituents
  • Cinnamaldehyde
  • Benzenoid
  • Monocyclic benzene moiety
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • 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
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point265.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility26.42 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.847 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP3.49ALOGPS
logP3.71ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.29 m³·mol⁻¹ChemAxon
Polarizability22.51 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]+147.81931661259
DarkChem[M-H]-142.46531661259
DeepCCS[M+H]+148.80430932474
DeepCCS[M-H]-145.52130932474
DeepCCS[M-2H]-181.84330932474
DeepCCS[M+Na]+157.39830932474
AllCCS[M+H]+143.432859911
AllCCS[M+H-H2O]+139.232859911
AllCCS[M+NH4]+147.332859911
AllCCS[M+Na]+148.532859911
AllCCS[M-H]-148.032859911
AllCCS[M+Na-2H]-148.832859911
AllCCS[M+HCOO]-149.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Butyl-3-phenyl-2-propen-1-alCCCC\C(C=O)=C\C1=CC=CC=C12109.4Standard polar33892256
2-Butyl-3-phenyl-2-propen-1-alCCCC\C(C=O)=C\C1=CC=CC=C11520.0Standard non polar33892256
2-Butyl-3-phenyl-2-propen-1-alCCCC\C(C=O)=C\C1=CC=CC=C11549.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-7900000000-c5350e320cb167db778d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 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-Butyl-3-phenyl-2-propen-1-al 10V, Positive-QTOFsplash10-000i-1900000000-8b18c6e250c08dd418db2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 20V, Positive-QTOFsplash10-052v-9600000000-7eb106f7cd02f6a5c8862017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 40V, Positive-QTOFsplash10-0006-9200000000-6856d8c3d422aea54b922017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 10V, Negative-QTOFsplash10-000i-0900000000-39dac3ddf52589e474202017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 20V, Negative-QTOFsplash10-0a4r-0900000000-e5c521c0401da4c6404d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 40V, Negative-QTOFsplash10-0a4i-3900000000-abc80c5e220f31fa34652017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 10V, Negative-QTOFsplash10-052r-0900000000-0db16e8b94f8659ee44a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 20V, Negative-QTOFsplash10-052r-3900000000-f26eb5f85108d52e7a472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 40V, Negative-QTOFsplash10-0fr6-6900000000-fa4db49668dc51b75ade2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 10V, Positive-QTOFsplash10-000i-1900000000-d603b86305c18b02b1b32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 20V, Positive-QTOFsplash10-0006-9700000000-63c9877b0350cea7be892021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-3-phenyl-2-propen-1-al 40V, Positive-QTOFsplash10-00mo-9700000000-32fed20715c7f85479302021-09-23Wishart 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
  • 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 IDFDB016311
KNApSAcK IDNot Available
Chemspider ID19540134
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5853596
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013171
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.. .