Basic information
- CAS
23769-39-3- Standard SMILES
CC1SC(C)SC(C)S1- InChIKey
XQVYLDFSPBXACS-UHFFFAOYSA-N- Molecular formula
- C6H12S3
- Average molar mass
- 180.4 g/mol
- Monoisotopic mass
- 180.0101139
Overview
2,4,6-Trimethyl-1,3,5-trithiane is a trithiane.
Names & identifiers
- Preferred name
- 2,4,6-Trimethyl-1,3,5-trithiane
- IUPAC
- 2,4,6-trimethyl-1,3,5-trithiane
- English name
- 1,3,5-Trithiane
- Molecular formula
- C6H12S3
- Molecular weight
- 180.35
Names & synonyms
2,4,6-TRIMETHYL-1,3,5-TRITHIANETrithioacetaldehyde2765-04-0Thioacetaldehyde trimer1,3,5-Trithiane, 2,4,6-trimethyl-2,4,6-Trimethyl-s-trithianes-Trithiane, 2,4,6-trimethyl-UNII-C6MG282Q6SThioacetaldehyde cyclic trimer1,3,5-Trimethyl-S-trithiane1,3,5-Trimethyl-2,4,6-trithianeC6MG282Q6S
Show more names
DTXSID20863018NSC 227897NSC-227897RefChem:82139DTXCID90811703668-690-1InChI=1/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3HXQVYLDFSPBXACS-UHFFFAOYSA-N
Database identifiers
- CAS
23769-39-3、23769-40-6、2765-04-0- PubChem CID
- 17696
- DTXSID
DTXSID20863018- ChEBI
CHEBI:169269- UNII
- 4HQ3RWP831、K8GLL4NEZI
- EC Number
- 245-870-4、668-690-1
- Nikkaji
- J135.243A、J135.244J、J242.673K、J7.910C
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 75.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 63.3
Experimental & physicochemical properties
Flavoring AgentsEU Flavoring substances
Boiling Point246.00 °C. @ 760.00 mm Hg
Melting Point101 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 101 °C · 101°C
- Boiling point
- 246.5 °C · 246.5°C
- Density
- 1.116 · 1.116 (estimate)
- refractive index
- 1.541 · 1.5410 (estimate)
- FLAVIS Number
- 15.11 · 15.110 | 2,4,6-Trimethyl-1,3,5-trithiane
- form
- solid
- LogP
- 3.546 · 3.546 (est)
- FDA UNII
- 6 MG282Q6S · C6MG282Q6S
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1,3,5-Trithiane, 2,4,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Additional notes
DefinitionChEBI: 2,4,6-Trimethyl-1,3,5-trithiane is a trithiane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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