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| CAS No.: | 65381-09-1 |
|---|---|
| Name: | Decanoyl/octanoyl-glycerides |
| Molecular Structure: | |
 |
|
| Formula: | C21H40O5 |
| Molecular Weight: | 372.54 |
| Synonyms: | Decanoic acid,ester with 1,2,3-propanetriol octanoate;Caprylic capric triglyceride;Caprylic/capric triglyceride; |
| EINECS: | 265-724-3 |
| Density: | 0.94-0.96 |
| Boiling Point: | 456 °C at 760 mmHg |
| Flash Point: | 142.6 °C |
| Appearance: | Transparent or yellowish clear liquid |
| PSA: | 133.52000 |
| LogP: | 3.26680 |
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Specification
The CAS register number of Decanoyl/octanoyl-glycerides is 65381-09-1. It also can be called as Decanoic acid ester with 1,2,3-propanetriol octanoate and the systematic name about this chemical is 2-hydroxy-1-[(octanoyloxy)methyl]ethyl decanoate. The molecular formula about this chemical is C21H40O5 and the molecular weight is 372.54.
Physical properties about Decanoyl/octanoyl-glycerides are: (1)ACD/LogP: 6.90; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.9; (4)ACD/LogD (pH 7.4): 6.9; (5)ACD/BCF (pH 5.5): 103932.59; (6)ACD/BCF (pH 7.4): 103932.59; (7)ACD/KOC (pH 5.5): 135696.86; (8)ACD/KOC (pH 7.4): 135696.86; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 72.83 Å2; (13)Index of Refraction: 1.461; (14)Molar Refractivity: 104.38 cm3; (15)Molar Volume: 380 cm3; (16)Polarizability: 41.38x10-24cm3; (17)Surface Tension: 36 dyne/cm; (18)Enthalpy of Vaporization: 82.57 kJ/mol; (19)Boiling Point: 456 °C at 760 mmHg; (20)Vapour Pressure: 3.13E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(COC(=O)CCCCCCC)CO)CCCCCCCCC
(2)InChI: InChI=1/C21H40O5/c1-3-5-7-9-10-12-14-16-21(24)26-19(17-22)18-25-20(23)15-13-11-8-6-4-2/h19,22H,3-18H2,1-2H3
(3)InChIKey: YOYOQXRPUDEPAK-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C21H40O5/c1-3-5-7-9-10-12-14-16-21(24)26-19(17-22)18-25-20(23)15-13-11-8-6-4-2/h19,22H,3-18H2,1-2H3
(5)Std. InChIKey: YOYOQXRPUDEPAK-UHFFFAOYSA-N