1-Methyldithio-2-propanone
Basic information
- CAS
122861-78-3- Standard SMILES
CSSCC(C)=O- InChIKey
YEJCGTMYOCNYLT-UHFFFAOYSA-N- Molecular formula
- C4H8OS2
- Average molar mass
- 136.2 g/mol
- Monoisotopic mass
- 136.00165722
Overview
See also: Sesame Oil (part of).
Names & identifiers
- Preferred name
- 1-Methyldithio-2-propanone
- IUPAC
- 1-(methyldisulfanyl)propan-2-one
- English name
- 2-Propanone, 1-(methyldithio)- (9CI)
- Molecular formula
- C4H8OS2
- Molecular weight
- 136.23572
Names & synonyms
1-Methyldithio-2-propanoneAcetonylmethyl perdisulfide122861-78-32-Propanone, 1-(methyldithio)-1-(Methyldithio)-2-propanoneJ3.151.976DUNII-513B7U71D6513B7U71D6FEMA NO. 4696DTXSID5010201351-(METHYLDISULFANYL)ACETONEMETHYL 2-OXOPROPYL DISULFIDE
Show more names
1-METHYLDISULFANYLPROPAN-2-ONERefChem:25794DTXCID7014779761-(methyldisulfanyl)propan-2-one2-Propanone, 1-(methyldithio)- (9CI)SCHEMBL5134497DB-270820NS00126872
Database identifiers
- CAS
122861-78-3- PubChem CID
- 22952976
- DTXSID
DTXSID501020135- UNII
- 513B7U71D6
- EC Number
- 801-667-8
- Nikkaji
- J3.151.976D
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 62.7
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.132-1.144
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in water
Soluble (in ethanol)
Boiling Point189-190 °C
Refractive Index1.520-1.526
Physical DescriptionClear to pale yellow liquid; Sulfurous sweet green aroma
Physicochemical properties
- FEMA
- 4696 · 4696 | 1-(METHYLDITHIO)-2-PROPANONE
- FLAVIS Number
- 12.301 · 12.301 | Methyl-2-oxo-propyl disulfide
- Odor
- 0.1 % · at 0.10 % in dipropylene glycol. sulfurous sweet green
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 11 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Suppliers
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Related reactions
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Compound notes
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