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| CAS No.: | 87476-15-1 |
|---|---|
| Name: | 5-(2-ETHYLTHIO PROPYL)-1,3-CYCLOHEXANEDIONE |
| Molecular Structure: | |
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| Formula: | C11H18O2S |
| Molecular Weight: | 214.329 |
| Synonyms: | 5-(2-(Ethylthio)propyl)-1,3-cyclohexanedione; |
| Density: | 1.066 g/cm3 |
| Boiling Point: | 351 °C at 760 mmHg |
| Flash Point: | 149.9 °C |
| PSA: | 59.44000 |
| LogP: | 2.45640 |
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Specification
The 5-[2-(Ethylthio)propyl]-1,3-cyclohexanedione with the CAS number 87476-15-1 is also called 1,3-Cyclohexanedione,5-[2-(ethylthio)propyl]-. Its molecular formula is C11H18O2S. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.41; (4)ACD/LogD (pH 7.4): -1.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.49; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 59.44 Å2; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 59.11 cm3; (15)Molar Volume: 200.8 cm3; (16)Polarizability: 23.43×10-24cm3; (17)Surface Tension: 38.2 dyne/cm; (18)Enthalpy of Vaporization: 59.56 kJ/mol; (19)Vapour Pressure: 4.24×10-5 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1CC(CC(SCC)C)CC(=O)C1
(2)InChI: InChI=1/C11H18O2S/c1-3-14-8(2)4-9-5-10(12)7-11(13)6-9/h8-9H,3-7H2,1-2H3
(3)InChIKey: LOCUWOGARRGULQ-UHFFFAOYAJ