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2-Butanethiol

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Name

2-Butanethiol

EINECS 208-165-2
CAS No. 513-53-1 Density 0.828 g/cm3
PSA 38.80000 LogP 1.71470
Solubility Soluble in ethanol, ethyl ether, benzene Melting Point -140ºC
Formula C4H10S Boiling Point 86.595 °C at 760 mmHg
Molecular Weight 90.1894 Flash Point 21.111 °C
Transport Information UN 2347 3/PG 2 Appearance Colorless liquid with unpleasant smell
Safety 16-26-36 Risk Codes 11-36/37/38
Molecular Structure Molecular Structure of 513-53-1 (2-Butanethiol) Hazard Symbols FlammableF,IrritantXi
Synonyms

1-Methyl-1-propanethiol;2-Butyl mercaptan;2-Mercaptobutane;3-Methyl-2-propanethiol;NSC 78417;s-Butyl mercaptan;sec-Butanethiol;sec-Butyl mercaptan;sec-Butyl thioalcohol;sec-Butylthiol;

Article Data 27

2-Butanethiol Specification

The 2-Butanethiol, with the CAS registry number 513-53-1, is also known as 1-Methyl-1-propanethiol. It belongs to the product category of Thiol Flavor. Its EINECS number is 208-165-2. This chemical's molecular formula is C4H10S and molecular weight is 90.19. What's more, its systematic name is 2-Butanethiol. This chemmical should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides, heat and fire.

Physical properties of 2-Butanethiol are: (1)ACD/LogP: 2.305; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 2.31; (5)ACD/BCF (pH 5.5): 33.23; (6)ACD/BCF (pH 7.4): 33.22; (7)ACD/KOC (pH 5.5): 427.32; (8)ACD/KOC (pH 7.4): 427.19; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.8 Å2; (13)Index of Refraction: 1.435; (14)Molar Refractivity: 28.435 cm3; (15)Molar Volume: 108.987 cm3; (16)Polarizability: 11.273×10-24cm3; (17)Surface Tension: 23.7 dyne/cm; (18)Density: 0.828 g/cm3; (19)Flash Point: 21.111 °C; (20)Enthalpy of Vaporization: 30.59 kJ/mol; (21)Boiling Point: 86.595 °C at 760 mmHg; (22)Vapour Pressure: 74.1 mmHg at 25°C.

Uses of 2-Butanethiol: it can be used to produce di-sec-butyl-disulfane at the ambient temperature. It will need solvent methanol with the reaction time of 3 hours. This reaction will also need catalysts CuSO4, borohydride exchange resin (Amberlit IRA-400). The yield is about 97%.

2-Butanethiol can be used to produce di-sec-butyl-disulfane at the ambient temperature

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is highly flammable, so you should keep it away from sources of ignition - No smoking. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: SC(C)CC
(2)Std. InChI: InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3
(3)Std. InChIKey: LOCHFZBWPCLPAN-UHFFFAOYSA-N 

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