ACETALDEHYDE PHENETHYL PROPYL ACETAL (CHEM004581)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:52:10 UTC
Update Date2016-11-09 01:09:22 UTC
Accession NumberCHEM004581
Identification
Common NameACETALDEHYDE PHENETHYL PROPYL ACETAL
ClassSmall Molecule
Description(±)-Acetal R is a flavouring ingredient with a green pepper taste; useful in vegetable as fruit flavours.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2-(1-Propoxyethoxy)ethyl)-benzeneHMDB
(2-(1-Propoxyethoxy)ethyl)benzeneHMDB
1-Phenethoxy-1-propoxyethaneHMDB
Acetaldehyde phenethyl propyl acetalHMDB
Acetaldehyde phenylethyl propyl acetalHMDB
Acetaldehyde propyl phenylethyl acetalHMDB
Acetaldehyde, phenethyl propyl acetalHMDB
FEMA 2004HMDB
HydroxyacetaldehydeHMDB
PepitalHMDB
Propyl phenethyl acetalHMDB
[2-(1-Propoxyethoxy)ethyl]-benzeneHMDB
[2-(1-Propoxyethoxy)ethyl]benzene, 9ciHMDB
Chemical FormulaC13H20O2
Average Molecular Mass208.297 g/mol
Monoisotopic Mass208.146 g/mol
CAS Registry Number7493-57-4
IUPAC Name[2-(1-propoxyethoxy)ethyl]benzene
Traditional Name[2-(1-propoxyethoxy)ethyl]benzene
SMILESCCCOC(C)OCCC1=CC=CC=C1
InChI IdentifierInChI=1S/C13H20O2/c1-3-10-14-12(2)15-11-9-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
InChI KeyFMYCPRQGKSONCP-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Solubility0.032 g/LALOGPS
logP3.03ALOGPS
logP3.31ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity62.35 m³·mol⁻¹ChemAxon
Polarizability24.82 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, Positivesplash10-0007-9400000000-12a21730c443450355e7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9780000000-90e2427badfd0d4a6a1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9700000000-12ce9db4eb9c40859adbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-4f40199374fd25554633Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-7980000000-f185ba913478ebe0e217Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pvl-8910000000-5afb8fa1a858ca15b4a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-27dcc234c2c2c58632e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9360000000-a3f81843cf32281c01c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9300000000-49ec0b90736c4fbd49c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-483ce2ecaff8bd629b37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5900000000-92bedc59952a51ac0ab2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9400000000-91201dd0442b1f6eeee0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9600000000-55fc551e0b6b04852604Spectrum
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 IDHMDB0036824
FooDB IDFDB015772
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID55332
ChEBI IDNot Available
PubChem Compound ID61403
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.