Record Information
Version1.0
Creation date2010-04-08 22:14:42 UTC
Update date2015-07-21 06:40:47 UTC
Primary IDFDB019958
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane
DescriptionFlavouring ingredient
CAS Number828-26-2
Structure
Thumb
Synonyms
SynonymSource
2,2,4,4,6,6-Hexamethyl-S-trithianeHMDB
2,2,4,4,6,6-Hexamethyl-S-trithiane (trithioacetone)HMDB
FEMA 3475HMDB
Hexamethyl-S-trithianeHMDB
TrithioacetoneHMDB
Hexamethyl-1,3,5-trithianeHMDB
1,3,5-Trithiane, 2,2,4,4,6,6-hexamethyl-biospider
2,2,4,4,6,6-Hexamethyl-s-trithianebiospider
2,2,4,4,6,6-Hexamethyl-s-trithiane (trithioacetone)biospider
Hexamethyl-s-trithianebiospider
s-Trithiane, 2,2,4,4,6,6-hexamethyl-biospider
S-trithiane, hexamethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP4.47ALOGPS
logP3.05ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.67 m³·mol⁻¹ChemAxon
Polarizability25.11 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H18S3
IUPAC namehexamethyl-1,3,5-trithiane
InChI IdentifierInChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3
InChI KeyNBNWHQAWKFYFKI-UHFFFAOYSA-N
Isomeric SMILESCC1(C)SC(C)(C)SC(C)(C)S1
Average Molecular Weight222.434
Monoisotopic Molecular Weight222.057062646
Classification
Description belongs to the class of organic compounds known as dithioketals. Dithioketals are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioacetals
Sub ClassDithioacetals
Direct ParentDithioketals
Alternative Parents
Substituents
  • Dithioketal
  • Trithiane
  • Organoheterocyclic compound
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 48.60%; H 8.16%; S 43.25%DFC
Melting PointMp 21.8°DFC
Boiling PointBp10 105-107°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 Indexn24D 1.5400DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6690000000-549bce7c93cb09d5e0d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-1bc2300bd57a7c240f8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-2950000000-304c7ca9bfe07ac3168cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9630000000-ef28d9a445b8717c20bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-1900000000-7a743ae80631852b1efbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9120000000-19c56f8ca3cb0846f010View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9100000000-ce879d0837043f3812f2View in MoNA
ChemSpider ID12678
ChEMBL IDCHEMBL3187896
KEGG Compound IDNot Available
Pubchem Compound ID13233
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40243
CRC / DFC (Dictionary of Food Compounds) IDMGY76-G:MGY76-G
EAFUS ID3775
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036401
SuperScent IDNot Available
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
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
blackberry
  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