2-Butanethiol

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2-butanethiol structural formula

Structural formula

Business number 05AV
Molecular formula C4H10S
Molecular weight 90.19
label

2-Butanethiol,

sec-butyl mercaptan,

1-Methyl-1-propanethiol,

sec-Butyl mercaptan,

Mercaptan C4,

CH3CH2CH(SH)CH3

Numbering system

CAS number:513-53-1

MDL number:MFCD00004865

EINECS number:208-165-2

RTECS number:None

BRN number:1718766

PubChem number:24846588

Physical property data

1. Character: Undetermined


2. Density (g/ cm3,25/4): 0.83


3. Relative vapor density (g/cm3,air=1): Undetermined


4. Melting point (ºC): Undetermined


5. Boiling point (ºC,Normal pressure):84.6-85.2


6. Boiling point (ºC,8kPa): Undetermined


7. Refractive index:1.436


8. Flash Point (ºF):70


9. Specific optical rotation (º): Undetermined


10. Autoignition point or ignition temperature (ºC): Undetermined


11. Vapor pressure (kPa,25ºC): Undetermined


12. Saturated vapor pressure (kPa,60ºC): Undetermined


13. Heat of combustion (KJ/mol): Undetermined


14. Critical temperature (ºC): Undetermined


15. Critical pressure (KPa): Undetermined


16. Oil and water (octanol/Log value of water) partition coefficient: Undetermined


17. Explosion limit (%,V/V): Undetermined


18. Lower explosion limit (%,V/V): Undetermined


19. Solubility: Undetermined

Toxicological data

None

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1 Molar refractive index:28.43


2 Molar Volumem3/mol)108.9


3 Isotonic specific volume (90.2K):240.5


4 Surface tensiondyne/cm)23.7


5 Polarizability(10-24cm311.27

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 1

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 19.6

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Stored in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

None

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