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87476-15-1

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Basic Information
CAS No.: 87476-15-1
Name: 5-(2-ETHYLTHIO PROPYL)-1,3-CYCLOHEXANEDIONE
Article Data: 3
Molecular Structure:
Molecular Structure of 87476-15-1 (5-(2-ETHYLTHIO PROPYL)-1,3-CYCLOHEXANEDIONE)
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