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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:18:03 UTC
Update Date2021-10-13 08:35:31 UTC
HMDB IDHMDB0041608
Secondary Accession Numbers
  • HMDB41608
Metabolite Identification
Common NameMethional diethyl acetal
DescriptionMethional diethyl acetal belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. Methional diethyl acetal is a cabbage and pungent tasting compound. Based on a literature review very few articles have been published on Methional diethyl acetal.
Structure
Data?1563863682
Synonyms
ValueSource
1,1-Diethoxy-3-(methylthio)propaneHMDB
3-(methylthio)Propanal, 9ciHMDB
Di-et acetalHMDB
Chemical FormulaC8H18O2S
Average Molecular Weight178.29
Monoisotopic Molecular Weight178.102750994
IUPAC Name1,1-diethoxy-3-(methylsulfanyl)propane
Traditional Name1,1-diethoxy-3-(methylsulfanyl)propane
CAS Registry Number16630-61-8
SMILES
CCOC(CCSC)OCC
InChI Identifier
InChI=1S/C8H18O2S/c1-4-9-8(10-5-2)6-7-11-3/h8H,4-7H2,1-3H3
InChI KeyFKAZTVDSOBDTFU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAcetals
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Acetal
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point229.00 to 231.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1686 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.826 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1 g/LALOGPS
logP10(2.3) g/LALOGPS
logP10(2.34) g/LChemAxon
logS10(-2.2) g/LALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.71 m³·mol⁻¹ChemAxon
Polarizability20.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.00731661259
DarkChem[M-H]-136.3531661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methional diethyl acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ta-9300000000-61a1d0b149c63793feff2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methional diethyl acetal 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 - Methional diethyl acetal 10V, Positive-QTOFsplash10-004i-1900000000-eac41d540fcd48886f852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 20V, Positive-QTOFsplash10-0002-9600000000-55c332639b22ad7d43c22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 40V, Positive-QTOFsplash10-01ta-9100000000-b024cbca9b6ce240ed0b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 10V, Negative-QTOFsplash10-004j-6900000000-ada7ab063a3d5a0277252016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 20V, Negative-QTOFsplash10-0002-9300000000-0183fb95dd074cd322602016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 40V, Negative-QTOFsplash10-0002-9100000000-39d62a6a743001c7733d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 10V, Positive-QTOFsplash10-0040-7900000000-6813ddd03b2d3658a8052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 20V, Positive-QTOFsplash10-000i-9100000000-1c878bdabe0f160cae112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 40V, Positive-QTOFsplash10-01pa-9100000000-801e2be25d513cbde3072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 10V, Negative-QTOFsplash10-0ufs-5900000000-fe33c3511c1ea5477d2a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 20V, Negative-QTOFsplash10-0002-9000000000-0a161f12f015b764a5dd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methional diethyl acetal 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB021763
KNApSAcK IDNot Available
Chemspider ID77130
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85521
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1597221
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.. .