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13327-56-5

Basic Information
CAS No.: 13327-56-5
Name: Ethyl 3-methylthiopropionate
Article Data: 6
Molecular Structure:
Molecular Structure of 13327-56-5 (Ethyl 3-methylthiopropionate)
Formula: C6H12O2S
Molecular Weight: 148.226
Synonyms: Propionicacid, 3-(methylthio)-, ethyl ester (6CI,7CI,8CI);3-(Methylthio)-propanoic acidethyl ester;3-(Methylthio)propionic acid ethyl ester;Ethyl b-methylthiopropionate;NSC 165650;
EINECS: 236-370-7
Density: 1.03 g/cm3
Boiling Point: 200.5 °C at 760 mmHg
Flash Point: 81 °C
Appearance: clear colorless to pale yellowish liquid
Safety: 24/25
PSA: 51.60000
LogP: 1.30260
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Specification

The IUPAC name of Propanoic acid,3-(methylthio)-, ethyl ester is ethyl 3-methylsulfanylpropanoate. With the CAS registry number 13327-56-5 and EINECS 236-370-7, it is also named as 3-(Methylthio)propionic acid ethylester. The product's categories are Organic Acids; Sulfide Flavor; Alphabetical Listings; Flavors and Fragrances; Sulfides Flavors. It is clear colorless to pale yellowish liquid which should be should be sealed in the container and stored in the cool, well-ventilated and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.57; (5)ACD/BCF (pH 5.5): 9.21; (6)ACD/BCF (pH 7.4): 9.21; (7)ACD/KOC (pH 5.5): 170.6; (8)ACD/KOC (pH 7.4): 170.6; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.458; (14)Molar Refractivity: 39.61 cm3; (15)Molar Volume: 145 cm3; (16)Surface Tension: 32.4 dyne/cm; (17)Enthalpy of Vaporization: 43.67 kJ/mol; (18)Vapour Pressure: 0.324 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Exact Mass: 148.0558; (21)MonoIsotopic Mass: 148.0558; (22)Topological Polar Surface Area: 51.6; (23)Heavy Atom Count: 9; (24)Complexity: 83.1.

Preparation and Uses of Propanoic acid,3-(methylthio)-, ethyl ester: It can be obtained by the reaction of EA(ethyl acrylate) and methanthiol in the presence of sodium methylate. It is used as food flavor. In addition, it can react with 1,3-dihydro-indol-2-one to get 3-(1-hydroxy-3-methylsulfanyl-propylidene)-1,3-dihydro-indol-2-one. This reaction needs reagent NaOEt and solvent ethanol by heating. The reaction time is 7 hours. The yield is 32%.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(OCC)CCSC
2. InChI:InChI=1/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3
3. InChIKey:YSNWHRKJEKWJNY-UHFFFAOYAR