Basic information
- CAS
43040-01-3- Standard SMILES
CC1SCCSS1- InChIKey
UXPUEXDAOSQIQS-UHFFFAOYSA-N- Molecular formula
- C4H8S3
- Average molar mass
- 152.3 g/mol
- Monoisotopic mass
- 151.97881378
Overview
3-Methyl-1,2,4-trithiane is a metabolite found in or produced by Saccharomyces cerevisiae.
Names & identifiers
- Preferred name
- 3-Methyl-1,2,4-trithiane
- IUPAC
- 3-methyl-1,2,4-trithiane
- English name
- 3-methyl-1,2,4-trithiane
- Molecular formula
- C4H8S3
- Molecular weight
- 152.30132
Names & synonyms
3-Methyl-1,2,4-trithiane43040-01-3FEMA No. 37181,2,4-Trithiane, 3-methyl-3-Methyl-1,2,4-trithiacyclohexaneEINECS 256-056-3G1961C379SDTXSID008661083-METHYL-1,2,4-TRITHIANE [FHFI]RefChem:503353DTXCID30814435(+-)-3-METHYL-1,2,4-TRITHIANE
Show more names
3-METHYL-1,2,4-TRITHIANE, (+-)-256-056-31,2,4-Trithiane, 3-methylUNII-G1961C379S3-methyl-1 ,2,4-trithianeSCHEMBL2210726FEMA 3718NS00057837
Database identifiers
- CAS
43040-01-3- PubChem CID
- 65290
- DTXSID
DTXSID00866108- UNII
- G1961C379S
- EC Number
- 256-056-3
- Nikkaji
- J422.480I
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 75.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 54.9
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.276 (d20/4)
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in fat
(in ethanol)
Boiling Point
226.00 °C. @ 760.00 mm Hg
226 °C
Refractive Index1.617-1.627
Physical Descriptioncolourless liquid with strong odour
Physicochemical properties
- FEMA
- 3718 · 3718 | 3-METHYL-1,2,4-TRITHIANE
- FLAVIS Number
- 15.036 · 15.036 | 3-Methyl-1,2,4-trithiane
- JECFA Number
- 574 · 574
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 37 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1,2,4-Trithiane, 3-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1,2,4-Trithiane, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information1,2,4-Trithiane, 3-methyl-: INACTIVE
Applications
Description3-Methyl-1,2,4-trithiane has a strong odor.
OccurrenceReported found in boiled beef and durian (Durio zibethinus)
Suppliers3 total
济南百隆化学有限公司[email protected] · [email protected]
BOC Sciences[email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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