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Butyl thioglycolate

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Name

Butyl thioglycolate

EINECS 233-156-5
CAS No. 10047-28-6 Density 1.021 g/cm3
PSA 65.10000 LogP 1.25950
Solubility N/A Melting Point N/A
Formula C6H12O2S Boiling Point 182.5 °C at 760 mmHg
Molecular Weight 148.226 Flash Point 83.8 °C
Transport Information N/A Appearance N/A
Safety 23-36/37/39-45-27 Risk Codes 20/21/22-23/24/25
Molecular Structure Molecular Structure of 10047-28-6 (THIOGLYCOLIC ACID N-BUTYL ESTER) Hazard Symbols ToxicT
Synonyms

Thioglycolic acid n-butyl ester;n-Butyl thioglycolate;Aceticacid, mercapto-, butyl ester (6CI,7CI,8CI,9CI);Butyl 2-mercaptoacetate;Butylmercaptoacetate;Acetic acid,2-mercapto-, butyl ester;NSC 65453;Thioglycolic acid butyl ester;

Article Data 7

Butyl thioglycolate Specification

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

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