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Trithioacetone - ≥98%(GC), high purity , CAS No.828-26-2

COA

Grade & Purity:

≥98%(GC)

Cas Number: 828-26-2
Molecular Weight: 222.43
Beilstein Registry Number: 19(5)9,119
EC Number: 212-582-5
MDL number: MFCD00066341
PubChem CID: 13233
PubChem SID: 504752438

In stock

Item Number

H137772

Grouped product items
SKU	Size	Availability	Price	Qty
H137772-5g	5g	1	$62.90
H137772-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$282.90

View related series

Six-Membered Heterocyclic Compounds (1696) Sulfur containing compounds (986)

Basic Description

Synonyms	UNII-L0ME5B2ZWY \| ?2,2,4,4,6,6-Hexamethyl-S-trithiane \| 2,2,4,4,6,6-Hexamethyl-S-trithiane \| Hexamethyl-S-trithiane \| SCHEMBL2521113 \| SY033151 \| MFCD00066341 \| 1,3,5-Trithiane, 2,2,4,4,6,6-hexamethyl- \| FEMA 3475 \| NCGC00256688-01 \| W-104159 \| Trithioace
Specifications & Purity	≥98%(GC)
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organosulfur compounds
  - Class Thioacetals
    - Subclass Dithioacetals

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Thioacetals
Subclass	Dithioacetals
Intermediate Tree Nodes	Not available
Direct Parent	Dithioketals
Alternative Parents	Trithianes Dialkylthioethers Hydrocarbon derivatives
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Dithioketal - Trithiane - Organoheterocyclic compound - Dialkylthioether - Thioether - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as dithioketals. These are compounds containing a dithioketal functional group with the general structure R2C(SR')2 with R, R' = organyl.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

Pubchem Sid	504752438
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504752438
IUPAC Name	2,2,4,4,6,6-hexamethyl-1,3,5-trithiane
INCHI	InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3
InChIKey	NBNWHQAWKFYFKI-UHFFFAOYSA-N
Smiles	CC1(SC(SC(S1)(C)C)(C)C)C
Isomeric SMILES	CC1(SC(SC(S1)(C)C)(C)C)C
WGK Germany	2
RTECS	YL8350000
Molecular Weight	222.43
Beilstein	19(5)9,119
Reaxy-Rn	106323
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=106323&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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Lot Number	Certificate Type	Date	Item
K1407094	Certificate of Analysis	Jul 11, 2022	H137772

Chemical and Physical Properties

Refractive Index	1.54(lit.)
Flash Point(°C)	97°C
Boil Point(°C)	107°C/10mmHg
Melt Point(°C)	24°C
Molecular Weight	222.400 g/mol
XLogP3	4.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	222.057 Da
Monoisotopic Mass	222.057 Da
Topological Polar Surface Area	75.900 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	131.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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