THIOGLYCOLIC ACID N-BUTYL ESTER

The Acetic acid,2-mercapto-, butyl ester is an organic compound with the formula C₆H₁₂O₂S. The IUPAC name of this chemical is butyl 2-sulfanylacetate. With the CAS registry number 10047-28-6, it is also named as Butyl sulfanylacetate.

Physical properties about Acetic acid,2-mercapto-, butyl ester are: (1)ACD/LogP: 2.25; (2)ACD/LogD (pH 5.5): 2.24; (3)ACD/LogD (pH 7.4): 2.18; (4)ACD/BCF (pH 5.5): 29.92; (5)ACD/BCF (pH 7.4): 25.93; (6)ACD/KOC (pH 5.5): 396.17; (7)ACD/KOC (pH 7.4): 343.33; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 51.6 Å²; (11)Index of Refraction: 1.456; (12)Molar Refractivity: 39.51 cm³; (13)Molar Volume: 145.1 cm³; (14)Polarizability: 15.66×10^-24cm³; (15)Surface Tension: 32.8 dyne/cm; (16)Density: 1.021 g/cm³; (17)Flash Point: 83.8 °C; (18)Enthalpy of Vaporization: 41.88 kJ/mol; (19)Boiling Point: 182.5 °C at 760 mmHg; (20)Vapour Pressure: 0.806 mmHg at 25°C.

Uses of Acetic acid,2-mercapto-, butyl ester: it can be used to produce (4,5-dihydroxy-10-oxo-9,10-dihydro-anthracen-9-ylsulfanyl)-acetic acid butyl ester at ambient temperature. It will need reagent trifluoroacetic acid and solvent CH₂Cl₂ with reaction time of 6 hours. The yield is about 66%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection and do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). Please take off immediately all contaminated clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCC)CS
(2)InChI: InChI=1/C6H12O2S/c1-2-3-4-8-6(7)5-9/h9H,2-5H2,1H3
(3)InChIKey: SKGVGRLWZVRZDC-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C6H12O2S/c1-2-3-4-8-6(7)5-9/h9H,2-5H2,1H3
(5)Std. InChIKey: SKGVGRLWZVRZDC-UHFFFAOYSA-N