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CAS No.: | 20582-85-8 |
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Name: | 4-(METHYLTHIO)BUTANOL |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C5H12OS |
Molecular Weight: | 120.216 |
Synonyms: | 4-(Methylthio)-1-butanol; |
EINECS: | 606-585-4 |
Density: | 0.98 g/cm3 |
Boiling Point: | 188 °C at 760 mmHg |
Flash Point: | 101.7 °C |
PSA: | 45.53000 |
LogP: | 1.12190 |
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The 1-Butanol,4-(methylthio)-, with the CAS registry number 20582-85-8, is also known as 4-(Methylsulfanyl)-1-butanol. It belongs to the product categories of Alphabetical Listings; Flavors and Fragrances; M-N; Organic Building Blocks; Sulfides/Disulfides; Sulfur Compounds. This chemical's molecular formula is C5H12OS and molecular weight is 120.21. What's more, both its IUPAC name and systematic name are the same which is called 4-Methylsulfanylbutan-1-ol. It should be kept in a cold and dry place.
Physical properties about 1-Butanol,4-(methylthio)- are: (1) ACD/LogP: 0.74; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.74; (4) ACD/LogD (pH 7.4): 0.74; (5) ACD/BCF (pH 5.5): 2.14; (6) ACD/BCF (pH 7.4): 2.14; (7) ACD/KOC (pH 5.5): 59.96; (8) ACD/KOC (pH 7.4): 59.96; (9) #H bond acceptors: 1; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 5; (12) Polar Surface Area: 34.53 Å2; (13) Index of Refraction: 1.478; (14) Molar Refractivity: 34.74 cm3; (15) Molar Volume: 122.5 cm3; (16) Surface Tension: 35.1 dyne/cm; (17) Density: 0.98 g/cm3; (18) Flash Point: 101.7 °C; (19) Enthalpy of Vaporization: 49.37 kJ/mol; (20) Boiling Point: 188 °C at 760 mmHg; (21) Vapour Pressure: 0.17 mmHg at 25 °C.
Uses of 1-Butanol,4-(methylthio)-: it is used to produce other chemicals. For example, it is used to produce 6-Chloro-9-(4'-methylthiobutyl)purine. This reaction needs reagent (C6H5)3P, Diethyl azodicarboxylate and solvent Tetrahydrofuran at ambient temperature. The reaction time is 26 hours. The yield is 69 %.
You can still convert the following datas into molecular structure:
(1) SMILES: OCCCCSC
(2) InChI: InChI=1/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3
(3) InChIKey: JNTVUHZXIJFHAU-UHFFFAOYAR