Record Information
Version1.0
Creation date2010-04-08 22:07:58 UTC
Update date2018-05-29 00:42:33 UTC
Primary IDFDB008189
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-4-propyl-1,3-oxathiane
DescriptionIsolated from juice of passion fruit Passiflora edulis. Important organoleptic compound Flavouring and fragrance agent with blackcurrant aroma. 2-Methyl-4-propyl-1,3-oxathiane is found in fruits.
CAS Number67715-80-4
Structure
Thumb
Synonyms
SynonymSource
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
1,3-Oxathiane, 2-methyl-4-propyl-biospider
1,3-Oxathiane, 2-methyl-4-propyl-, (2R,4R)-rel-biospider
1,3-Oxathiane, 2-methyl-4-propyl-, (2R,4S)-rel-biospider
1,3-Oxathiane, 2-methyl-4-propyl-, cis-biospider
1,3-Oxathiane, 2-methyl-4-propyl-, trans-biospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H16OS
IUPAC name2-methyl-4-propyl-1,3-oxathiane
InChI IdentifierInChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
InChI KeyGKGOLPMYJJXRGD-UHFFFAOYSA-N
Isomeric SMILESCCCC1CCOC(C)S1
Average Molecular Weight160.277
Monoisotopic Molecular Weight160.092185824
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 59.95%; H 10.06%; O 9.98%; S 20.01%DFC
Melting PointNot Available
Boiling PointBp12 85-86°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fvr-9600000000-bea4596dd6a77a2d220dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-8d4f0ed7c16e00814d74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015c-9600000000-01e3a76b56825f6437b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-30155b7350934082a97cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5900000000-920f3424c6f1be9d42aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9500000000-f0a573ae0ec0d5374a52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-5508f8c3b4b6f2e7ec59View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID101010
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDDDL35-Q:DDL35-Q
EAFUS ID2486
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1524961
SuperScent ID101010
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
tropica
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
galbanum
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference