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CAS No.: | 1680-31-5 |
---|---|
Name: | DICAPRYLYL CARBONATE |
Article Data: | 25 |
Molecular Structure: | |
Formula: | C17H34O3 |
Molecular Weight: | 286.455 |
Synonyms: | Dicapryl carbonate;Cetiol CC;Cetiol DD;Dioctyl carbonate;Dicaprylyl carbonate; |
EINECS: | 605-498-9 |
Density: | 0.898 g/cm3 |
Melting Point: | -18 °C |
Boiling Point: | 350.886 °C at 760 mmHg |
Flash Point: | 134.694 °C |
PSA: | 35.53000 |
LogP: | 5.86060 |
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This chemical is called Carbonic acid, dioctylester, and its systematic name is Dioctyl Carbonate. With the molecular formula of C17H34O3, its molecular weight is 286.45006. The CAS registry number of this chemical is 1680-31-5. Additionally, its product categorie is Carbonates.
Other characteristics of the Carbonic acid, dioctylester can be summarised as followings:(1)ACD/LogP: 7.20; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8; (4)ACD/LogD (pH 7.4): 8; (5)ACD/BCF (pH 5.5): 343173; (6)ACD/BCF (pH 7.4): 343173; (7)ACD/KOC (pH 5.5): 319076; (8)ACD/KOC (pH 7.4): 319076; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.442; (14)Molar Refractivity: 84.328 cm3; (15)Molar Volume: 318.995 cm3; (16)Polarizability: 33.43×10-24 cm3; (17)Surface Tension: 31.031; (18)dyne/cm Density: 0.898 g/cm3; (19)Flash Point: 134.694 °C ; (20)Enthalpy of Vaporization: 59.553 kJ/mol; (21)Boiling Point: 350.886 °C at 760 mmHg; (22) Vapour Pressure: 0 mmHg at 25°C.
Production method of this chemical: The Carbonic acid, dioctylester could be obtained by the reactant of 1-bromo-octane and Potassium hydrogencarbonate. This reaction needs the reagents of K2CO3 and aliquate 336, and the solvent of toluene. The yield is 71 %. In addition, this reaction should be taken at the temperature of 100 °C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCCCCCCCC)OCCCCCCCC
2.InChI: InChI=1/C17H34O3/c1-3-5-7-9-11-13-15-19-17(18)20-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
3.InChIKey: PKPOVTYZGGYDIJ-UHFFFAOYAE
4.Std. InChI: InChI=1S/C17H34O3/c1-3-5-7-9-11-13-15-19-17(18)20-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
5.Std. InChIKey: PKPOVTYZGGYDIJ-UHFFFAOYSA-N