5-METHYL-2-PHENYL-2-HEXENAL (CHEM006710)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:16:53 UTC
Update Date2016-11-09 01:09:47 UTC
Accession NumberCHEM006710
Identification
Common Name5-METHYL-2-PHENYL-2-HEXENAL
ClassSmall Molecule
Description5-Methyl-2-phenyl-2-hexenal is found in cocoa and cocoa products. 5-Methyl-2-phenyl-2-hexenal is a constituent of various plant species and cooked foods e.g. cocoa beans and roasted peanut. 5-Methyl-2-phenyl-2-hexenal is a flavouring ingredient
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2E)-5-Methyl-2-phenyl-2-hexenalHMDB
2-Phenyl-5-methyl-2-hexenalHMDB
2-Phenyl-5-methylhex-2-enalHMDB
5-Methyl-2-phenylhex-2-enalHMDB
a-(3-Methylbutylidene)benzeneacetaldehyde, 9ciHMDB
alpha-(3-Methylbutylidene)-benzeneacetaldehydeHMDB
alpha-(3-Methylbutylidene)benzeneacetaldehydeHMDB
FEMA 3199HMDB
Chemical FormulaC13H16O
Average Molecular Mass188.266 g/mol
Monoisotopic Mass188.120 g/mol
CAS Registry Number21834-92-4
IUPAC Name(2E)-5-methyl-2-phenylhex-2-enal
Traditional Name(2E)-5-methyl-2-phenylhex-2-enal
SMILESCC(C)C\C=C(\C=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3/b13-9-
InChI KeyYURDCJXYOLERLO-LCYFTJDESA-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
  • Phenylacetaldehyde
  • Styrene
  • 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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP3.92ALOGPS
logP3.61ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.24 m³·mol⁻¹ChemAxon
Polarizability22.01 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-2900000000-662e4da4693a66c4d5beSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-769480b62bf2dc652993Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0670-8900000000-4a02bb46ec83082b2dd7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9300000000-fc9248cfcdbf02ff1c63Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-d082e5e1e1daf62cf599Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-367e83f1a7ed24c245c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0693-9800000000-c13edbe84fbd48285fbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-5f1f5e7bad3e3c845a32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-14ae9c244c8b58b8ccdcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2900000000-60289b73afeb5381d057Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f80-0900000000-b4de085fe1622f706d39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pvi-4900000000-5e2112e885aa17ebc0a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9800000000-5f57a931e50f13f66d42Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031855
FooDB IDFDB008539
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4521383
ChEBI IDNot Available
PubChem Compound ID5370602
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.