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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:00:02 UTC
Update Date2019-01-11 19:52:28 UTC
HMDB IDHMDB0036824
Secondary Accession Numbers
  • HMDB36824
Metabolite Identification
Common NameAcetal R
Description(±)-Acetal R is a flavouring ingredient with a green pepper taste; useful in vegetable as fruit flavours.
Structure
Data?1547236348
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 Weight208.2967
Monoisotopic Molecular Weight208.146329884
IUPAC Name[2-(1-propoxyethoxy)ethyl]benzene
Traditional Name[2-(1-propoxyethoxy)ethyl]benzene
CAS Registry Number7493-57-4
SMILES
CCCOC(C)OCCC1=CC=CC=C1
InChI Identifier
InChI=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
DescriptionThis compound 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
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot 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 RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9400000000-12a21730c443450355e7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9780000000-90e2427badfd0d4a6a1bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9700000000-12ce9db4eb9c40859adbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-4f40199374fd25554633JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-7980000000-f185ba913478ebe0e217JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pvl-8910000000-5afb8fa1a858ca15b4a3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-27dcc234c2c2c58632e5JSpectraViewer | MoNA
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
FoodDB IDFDB015794
KNApSAcK IDNot Available
Chemspider ID55332
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61403
PDB IDNot Available
ChEBI IDNot Available
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.. .