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| CAS No.: | 870196-80-8 |
|---|---|
| Name: | 4-Cyano-4-(dodecylsulfanylthiocarbonyl)sulfanylpentanoic acid, min. 97% |
| Molecular Structure: | |
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| Formula: | C19H33NO2S3 |
| Molecular Weight: | 403.675 |
| Synonyms: | Pentanoic acid, 4-cyano-4-[[(dodecylthio)thioxomethyl]thio]-; |
| Density: | 1.112 g/cm3 |
| Melting Point: | 59-62°C |
| Boiling Point: | 576.446 °C at 760 mmHg |
| Flash Point: | 302.424 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 143.78000 |
| LogP: | 6.80568 |
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Specification
The 4-Cyano-4-[(dodecylsulfanylthiocarbonyl)sulfanyl]pentanoic acid, with the CAS registry number 870196-80-8, is also known as Pentanoic acid, 4-cyano-4-[[(dodecylthio)thioxomethyl]thio]-. It belongs to the product category of Organosulfur Compound. This chemical's molecular formula is C19H33NO2S3 and molecular weight is 403.67. What's more, its systematic name is 4-Cyano-4-{[(dodecylsulfanyl)carbonothioyl]sulfanyl}pentanoic acid. This chemical should be sealed and stored in a cool and dry place.
Physical properties of 4-Cyano-4-[(dodecylsulfanylthiocarbonyl)sulfanyl]pentanoic acid are: (1)ACD/LogP: 8.158; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.71; (4)ACD/LogD (pH 7.4): 4.97; (5)ACD/BCF (pH 5.5): 33462.84; (6)ACD/BCF (pH 7.4): 600.51; (7)ACD/KOC (pH 5.5): 23410.46; (8)ACD/KOC (pH 7.4): 420.11; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 143.78 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 114.801 cm3; (15)Molar Volume: 363.147 cm3; (16)Polarizability: 45.511×10-24cm3; (17)Surface Tension: 49.06 dyne/cm; (18)Density: 1.112 g/cm3; (19)Flash Point: 302.424 °C; (20)Enthalpy of Vaporization: 94.321 kJ/mol; (21)Boiling Point: 576.446 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CCCCCCCCCCCCSC(=S)SC(C)(CCC(=O)O)C#N
(2)Std. InChI: InChI=1S/C19H33NO2S3/c1-3-4-5-6-7-8-9-10-11-12-15-24-18(23)25-19(2,16-20)14-13-17(21)22/h3-15H2,1-2H3,(H,21,22)
(3)Std. InChIKey: RNTXYZIABJIFKQ-UHFFFAOYSA-N