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Basic Information
CAS No.: 106689-24-1
Name: 9-THIASTEARIC ACID
Molecular Structure:
Molecular Structure of 106689-24-1 (9-THIASTEARIC ACID)
Formula: C17H34O2S
Molecular Weight: 302.522
Synonyms: 8-(Nonylthio)octanoicacid;9-Thiastearic acid;
Density: 0.952 g/cm3
Boiling Point: 426.012 °C at 760 mmHg
Flash Point: 211.445 °C
Hazard Symbols: Xi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 62.60000
LogP: 5.89540
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Specification

The Octanoic acid,8-(nonylthio)- is an organic compound with the formula C17H34O2S. The systematic name of this chemical is 8-(nonylsulfanyl)octanoic acid. With the CAS registry number 106689-24-1, it is also named as 9-Thiastearic Acid.

Physical properties about Octanoic acid,8-(nonylthio)- are: (1)ACD/LogP: 6.57; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 12680; (6)ACD/BCF (pH 7.4): 203; (7)ACD/KOC (pH 5.5): 17834; (8)ACD/KOC (pH 7.4): 286; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 62.6 Å2; (13)Index of Refraction: 1.481; (14)Molar Refractivity: 90.369 cm3; (15)Molar Volume: 317.745 cm3; (16)Polarizability: 35.825×10-24cm3; (17)Surface Tension: 36.489 dyne/cm; (18)Density: 0.952 g/cm3; (19)Flash Point: 211.445 °C; (20)Enthalpy of Vaporization: 74.662 kJ/mol; (21)Boiling Point: 426.012 °C at 760 mmHg.

Preparation: this chemical can be prepared by nonane-1-thiol and 8-bromo-octanoic acid. This reaction will need reagent NaOH and solvent ethanol. The reaction temperature is 40 °C. The yield is about 100%.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)CCCCCCCSCCCCCCCCC
(2)InChI: InChI=1/C17H34O2S/c1-2-3-4-5-6-9-12-15-20-16-13-10-7-8-11-14-17(18)19/h2-16H2,1H3,(H,18,19)
(3)InChIKey: IYDVFMFKIKZKEK-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C17H34O2S/c1-2-3-4-5-6-9-12-15-20-16-13-10-7-8-11-14-17(18)19/h2-16H2,1H3,(H,18,19)
(5)Std. InChIKey: IYDVFMFKIKZKEK-UHFFFAOYSA-N