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CAS No.: | 68332-79-6 |
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Name: | PROPYLENE GLYCOL CAPRYLATE |
Molecular Structure: | |
Formula: | C11H22O3 |
Molecular Weight: | 202.29 |
Synonyms: | Octanoic acid, 1,2-propyleneglycol ester;2-Hydroxypropyl octanoate;Propylene glycol octanoate;Imwitor 408; |
Density: | 0.956 g/cm3 |
Boiling Point: | 298.9 °C at 760 mmHg |
Flash Point: | 117.3 °C |
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The Octanoic acid,ester with 1,2-propanediol, with the CAS registry number 68332-79-6, is also known as Octanoic acid, 1,2-propyleneglycol ester. This chemical's molecular formula is C11H22O3 and molecular weight is 202.29. What's more, its systematic name is 2-Hydroxypropyl octanoate.
Physical properties of Octanoic acid,ester with 1,2-propanediol are: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.88; (4)ACD/LogD (pH 7.4): 2.88; (5)ACD/BCF (pH 5.5): 91.47; (6)ACD/BCF (pH 7.4): 91.47; (7)ACD/KOC (pH 5.5): 882.04; (8)ACD/KOC (pH 7.4): 882.04; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 56.27 cm3; (15)Molar Volume: 211.4 cm3; (16)Polarizability: 22.31×10-24 cm3; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 0.956 g/cm3; (19)Flash Point: 117.3 °C; (20)Enthalpy of Vaporization: 62.5 kJ/mol; (21)Boiling Point: 298.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000124 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(O)C)CCCCCCC
(2)InChI: InChI=1/C11H22O3/c1-3-4-5-6-7-8-11(13)14-9-10(2)12/h10,12H,3-9H2,1-2H3
(3)InChIKey: GHHURQMJLARIDK-UHFFFAOYSA-N