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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:07 UTC
Update Date2019-07-23 06:09:02 UTC
HMDB IDHMDB0031572
Secondary Accession Numbers
  • HMDB31572
Metabolite Identification
Common Name2-Methyl-4-propyl-1,3-oxathiane
Description2-Methyl-4-propyl-1,3-oxathiane, also known as fema 3578 or oxane, belongs to the class of organic compounds known as oxathianes. Oxathianes are compounds containing an oxathiane moiety, which consists of a saturated aliphatic six-member ring with one oxygen atom, a sulfur atom, and four carbon atoms. Isomers of oxaphospholane include 1,2-oxathiane, 1,3-oxathiane,and 1,4-oxathiane. 2-Methyl-4-propyl-1,3-oxathiane is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-Methyl-4-propyl-1,3-oxathiane has been detected, but not quantified in, fruits. This could make 2-methyl-4-propyl-1,3-oxathiane a potential biomarker for the consumption of these foods. An organosulfur heterocyclic compound and an oxacycle that is 1,3-oxathiane substituted by a methyl group at position 2 and a propyl group at position 4 respectively.
Structure
Data?1563862142
Synonyms
ValueSource
2-Methyl-4-propyl-(2R,4R)-rel-1,3-oxathianeHMDB
2-Methyl-4-propyl-(2R,4S)-rel-1,3-oxathianeHMDB
2-Methyl-4-propyl-cis-1,3-oxathianeHMDB
2-Methyl-4-propyl-trans-1,3-oxathianeHMDB
cis-2-Methyl-4-propyl-1,3-oxathianeHMDB
FEMA 3578HMDB
OxaneHMDB
trans-2-Methyl-4-propyl-1,3-oxathianeHMDB
Chemical FormulaC8H16OS
Average Molecular Weight160.277
Monoisotopic Molecular Weight160.092185824
IUPAC Name2-methyl-4-propyl-1,3-oxathiane
Traditional Name2-methyl-4-propyl-1,3-oxathiane
CAS Registry Number67715-80-4
SMILES
CCCC1CCOC(C)S1
InChI Identifier
InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
InChI KeyGKGOLPMYJJXRGD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oxathianes. Oxathianes are compounds containing an oxathiane moiety, which consists of a saturated aliphatic six-member ring with one oxygen atom, a sulfur atom, and four carbon atoms. Isomers of oxaphospholane include 1,2-oxathiane, 1,3-oxathiane,and 1,4-oxathiane.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxathianes
Sub ClassNot Available
Direct ParentOxathianes
Alternative Parents
Substituents
  • 1,3-oxathiane
  • Monothioacetal
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

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 Solubility0.098 g/LALOGPS
logP3.48ALOGPS
logP2.19ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.37 m³·mol⁻¹ChemAxon
Polarizability19.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fvr-9600000000-bea4596dd6a77a2d220dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-8d4f0ed7c16e00814d74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015c-9600000000-01e3a76b56825f6437b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-30155b7350934082a97cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5900000000-920f3424c6f1be9d42aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9500000000-f0a573ae0ec0d5374a52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-5508f8c3b4b6f2e7ec59Spectrum
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 IDFDB008191
KNApSAcK IDNot Available
Chemspider ID91258
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101010
PDB IDNot Available
ChEBI ID87335
Food Biomarker OntologyNot Available
VMH 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.. .