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| CAS No.: | 16215-21-7 |
|---|---|
| Name: | BUTYL 3-MERCAPTOPROPIONATE |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C7H14O2S |
| Molecular Weight: | 162.253 |
| Synonyms: | Propionicacid, 3-mercapto-, butyl ester (6CI,8CI);NSC 54830; |
| EINECS: | 240-343-5 |
| Density: | 1.004 g/cm3 |
| Boiling Point: | 216.925 °C at 760 mmHg |
| Flash Point: | 93.333 °C |
| Solubility: | 960mg/L at 22℃ |
| Appearance: | clear colorless to slightly yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 65.10000 |
| LogP: | 1.64960 |
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Specification
The Butyl 3-sulfanylpropanoate, with the CAS registry number 16215-21-7, is also known as Propanoic acid, 3-mercapto-, butyl ester. It belongs to the product categories of Small molecule; Self Assembly & Contact Printing; Self-Assembly Materials; Thiols. Its EINECS number is 240-343-5. This chemical's molecular formula is C7H14O2S and molecular weight is 162.25. What's more, its systematic name is Butyl 3-sulfanylpropanoate. This chemical should be sealed and stored in a cool and dry place.
Physical properties of Butyl 3-sulfanylpropanoate are: (1)ACD/LogP: 2.392; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.39; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 38.68; (6)ACD/BCF (pH 7.4): 38.48; (7)ACD/KOC (pH 5.5): 476.39; (8)ACD/KOC (pH 7.4): 473.81; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 65.1 Å2; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 44.15 cm3; (15)Molar Volume: 161.613 cm3; (16)Polarizability: 17.503×10-24cm3; (17)Surface Tension: 33.0 dyne/cm; (18)Density: 1.004 g/cm3; (19)Flash Point: 93.333 °C; (20)Enthalpy of Vaporization: 45.329 kJ/mol; (21)Boiling Point: 216.925 °C at 760 mmHg; (22)Vapour Pressure: 0.1 mmHg at 25°C.
Uses of Butyl 3-sulfanylpropanoate: it can be used to produce 3-(4,5-dihydroxy-10-oxo-9,10-dihydro-anthracen-9-ylsulfanyl)-propionic acid butyl ester at the ambient temperature. It will need reagent trifluoroacetic acid and solvent CH2Cl2 with the reaction time of 6 hours. The yield is about 75%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. 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: O=C(OCCCC)CCS
(2)Std. InChI: InChI=1S/C7H14O2S/c1-2-3-5-9-7(8)4-6-10/h10H,2-6H2,1H3
(3)Std. InChIKey: MGFFVSDRCRVHLC-UHFFFAOYSA-N