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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:11:02 UTC

Update Date

2022-03-07 02:56:17 UTC

HMDB ID

HMDB0039653

Secondary Accession Numbers

HMDB39653

Metabolite Identification

Common Name

2,4,6-Trimethyl-1,3,5-dioxathiane

Description

2,4,6-Trimethyl-1,3,5-dioxathiane belongs to the class of organic compounds known as dioxathiolanes. These are organic heterocyclic compounds containing a dioxathiolane, with a structure consisting of a five-membered saturated ring with one sulfur atom, two oxygen atoms, and two carbon atoms. Based on a literature review very few articles have been published on 2,4,6-Trimethyl-1,3,5-dioxathiane.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Monothiotriacetaldehyde	HMDB

Chemical Formula

C₆H₁₂O₂S

Average Molecular Weight

148.223

Monoisotopic Molecular Weight

148.055800318

IUPAC Name

2,4,6-trimethyl-1,3,5-dioxathiane

Traditional Name

2,4,6-trimethyl-1,3,5-dioxathiane

CAS Registry Number

53897-55-5

SMILES

CC1OC(C)SC(C)O1

InChI Identifier

InChI=1S/C6H12O2S/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3

InChI Key

WUHFWXZFUPGXHX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dioxathiolanes. These are organic heterocyclic compounds containing a dioxathiolane, with a structure consisting of a five-membered saturated ring with one sulfur atom, two oxygen atoms, and two carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxathiolanes

Sub Class

Not Available

Direct Parent

Dioxathiolanes

Alternative Parents

Substituents

Dioxathiolane
Monothioacetal
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0039653)
Extracellular (HMDB: HMDB0039653)

Cytoplasm (HMDB: HMDB0039653)
Extracellular (HMDB: HMDB0039653)

Source

Exogenous

Food

Food (HMDB: HMDB0039653)

Not Available

Nutrient (HMDB: HMDB0039653)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	53.5 - 54 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	26660 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	20.6 g/L	ALOGPS
logP	0.79	ALOGPS
logP	1.2	ChemAxon
logS	-0.86	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	38.45 m³·mol⁻¹	ChemAxon
Polarizability	15.99 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	132.055	31661259
DarkChem	[M-H]-	126.41	31661259
DeepCCS	[M+H]+	145.012	30932474
DeepCCS	[M-H]-	142.084	30932474
DeepCCS	[M-2H]-	178.821	30932474
DeepCCS	[M+Na]+	154.204	30932474
AllCCS	[M+H]+	130.1	32859911
AllCCS	[M+H-H2O]+	125.7	32859911
AllCCS	[M+NH4]+	134.2	32859911
AllCCS	[M+Na]+	135.4	32859911
AllCCS	[M-H]-	129.5	32859911
AllCCS	[M+Na-2H]-	131.8	32859911
AllCCS	[M+HCOO]-	134.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,6-Trimethyl-1,3,5-dioxathiane	CC1OC(C)SC(C)O1	1372.8	Standard polar	33892256
2,4,6-Trimethyl-1,3,5-dioxathiane	CC1OC(C)SC(C)O1	993.1	Standard non polar	33892256
2,4,6-Trimethyl-1,3,5-dioxathiane	CC1OC(C)SC(C)O1	952.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Trimethyl-1,3,5-dioxathiane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0m29-9300000000-92c0eef639a65668e2f9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Trimethyl-1,3,5-dioxathiane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-dioxathiane 10V, Positive-QTOF	splash10-0002-2900000000-a8a5aacd9fdd2d574cc5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-dioxathiane 20V, Positive-QTOF	splash10-000i-9000000000-1ec58d52596143f699e1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-dioxathiane 40V, Positive-QTOF	splash10-03di-9000000000-88052534e56a837d8ee2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-dioxathiane 10V, Negative-QTOF	splash10-0002-2900000000-a534160af0f0284eb571	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-dioxathiane 20V, Negative-QTOF	splash10-000i-9000000000-0d92e58cd8c428b2fbdd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-dioxathiane 40V, Negative-QTOF	splash10-0arr-9000000000-bc0ade8a2bd4e699bcc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-dioxathiane 10V, Negative-QTOF	splash10-0a4i-9200000000-4ebc9b764ef085e0d9e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-dioxathiane 20V, Negative-QTOF	splash10-0a4i-9000000000-a647ac81bd56f274a496	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-dioxathiane 40V, Negative-QTOF	splash10-0bt9-9000000000-be2b86114bd5c22c4dce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-dioxathiane 10V, Positive-QTOF	splash10-0002-4900000000-fa5f1242c1e6bf9e1a6d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-dioxathiane 20V, Positive-QTOF	splash10-05fv-9400000000-95bfb318eb1550c9b22c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Trimethyl-1,3,5-dioxathiane 40V, Positive-QTOF	splash10-0bt9-9000000000-23d1c6b212dcfdaf3523	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019282

KNApSAcK ID

Not Available

Chemspider ID

10413272

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23262324

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1879121

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,4,6-Trimethyl-1,3,5-dioxathiane (HMDB0039653)

MOL for HMDB0039653 (2,4,6-Trimethyl-1,3,5-dioxathiane)

3D MOL for HMDB0039653 (2,4,6-Trimethyl-1,3,5-dioxathiane)

3D SDF for HMDB0039653 (2,4,6-Trimethyl-1,3,5-dioxathiane)

3D-SDF for HMDB0039653 (2,4,6-Trimethyl-1,3,5-dioxathiane)

PDB for HMDB0039653 (2,4,6-Trimethyl-1,3,5-dioxathiane)

3D PDB for HMDB0039653 (2,4,6-Trimethyl-1,3,5-dioxathiane)

SMILES for HMDB0039653 (2,4,6-Trimethyl-1,3,5-dioxathiane)

INCHI for HMDB0039653 (2,4,6-Trimethyl-1,3,5-dioxathiane)

Structure for HMDB0039653 (2,4,6-Trimethyl-1,3,5-dioxathiane)

3D Structure for HMDB0039653 (2,4,6-Trimethyl-1,3,5-dioxathiane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra