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CAS No.: | 36986-15-9 |
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Name: | octadecyl 3-(tridecylthio)butyrate |
Molecular Structure: | |
Formula: | C35H70O2S |
Molecular Weight: | 554.9941 |
Synonyms: | Octadecyl 3-(tridecylsulfanyl)butanoate;3-(Tridecylthio)butyric acid octadecyl ester;Octadecyl 3-tridecylsulfanylbutanoate;Octadecyl 3-(tridecylthio)butyrate; |
EINECS: | 253-301-6 |
Density: | 0.889 g/cm3 |
Boiling Point: | 609.8 °C at 760 mmHg |
Flash Point: | 274.6 °C |
PSA: | 51.60000 |
LogP: | 12.61390 |
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The Butanoic acid,3-(tridecylthio)-,octadecyl ester, with the CAS registry number of 36986-15-9, is also known as 3-(Tridecylthio)butyric acid octadecyl ester. Its EINECS registry number is 253-301-6. The molecular formula of this chemical is C35H70O2S and its molecular weight is 554.9941. What's more, its IUPAC name is Octadecyl 3-tridecylsulfanylbutanoate.
Physical properties about Butanoic acid,3-(tridecylthio)-,octadecyl ester are: (1)ACD/LogP: 16.80; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 16.8; (4)ACD/LogD (pH 7.4): 16.8; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 33; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.469; (14)Molar Refractivity: 173.92 cm3; (15)Molar Volume: 624 cm3; (16)Polarizability: 68.95×10-24 cm3; (17)Surface Tension: 33.1 dyne/cm; (18)Density: 0.889 g/cm3; (19)Flash Point: 274.6 °C; (20)Enthalpy of Vaporization: 90.58 kJ/mol; (21)Boiling Point: 609.8 °C at 760 mmHg; (22)Vapour Pressure: 8.17E-15 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCCCCCCCCCCCCCCCC)CC(SCCCCCCCCCCCCC)C
(2) InChI: InChI=1/C35H70O2S/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-37-35(36)33-34(3)38-32-30-28-26-24-22-15-13-11-9-7-5-2/h34H,4-33H2,1-3H3
(3) InChIKey: TWFQLSGAOLZHLJ-UHFFFAOYAL