Basic information
- CAS
827024-53-3- Standard SMILES
CCC(=O)OC(C)C(=O)SC- InChIKey
VCLWCQBHEOFVMO-UHFFFAOYSA-N- Molecular formula
- C7H12O3S
- Average molar mass
- 176.24 g/mol
- Monoisotopic mass
- 176.05071541
Overview
Methylthio 2-(propanoyloxy)propanoate is a thiocarboxylic ester.
Names & identifiers
- Preferred name
- Methylthio 2-(propionyloxy) propionate
- IUPAC
- (1-methylsulfanyl-1-oxopropan-2-yl) propanoate
Names & synonyms
Methylthio 2-(propionyloxy) propionateFEMA No. 3790Propionyllactic acid thiomethyl ester827024-53-3Methyl thiopropionyl oxypropionate0VG9JPO6J5S-Methyl 2-(propionyloxy)propanethioatePropanethioic acid, 2-(1-oxopropoxy)-, S-methyl esterMethylthio 2-(propionyloxy) propionate [FHFI]RefChem:818710UNII-0VG9JPO6J5Methylthio 2-(propanoyloxy)propanoate
Show more names
SCHEMBL28578717FEMA 3790CHEBI:173480S-Methyl-2-(propionyloxy)propanethioate(1-methylsulanyl-1-oxopropan-2-yl) propanoate1-(methylsulfanyl)-1-oxopropan-2-yl propanoateQ27237295
Database identifiers
- CAS
827024-53-3- PubChem CID
- 20831779
- ChEBI
CHEBI:173480- UNII
- 0VG9JPO6J5
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 68.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 156
Experimental & physicochemical properties
Density1.096-1.100 (20 °C)
Solubility
slightly soluble in water; soluble in fats
(in ethanol)
Boiling Point76 °C (4.5 mm Hg)
Refractive Index1.464-1.474
Physical Descriptioncolourless to pale pink liquid
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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