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| CAS No.: | 13195-66-9 |
|---|---|
| Name: | Ethyl 3-oxodecanoate |
| Article Data: | 29 |
| Molecular Structure: | |
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| Formula: | C12H22O3 |
| Molecular Weight: | 214.305 |
| Synonyms: | Capricacid, b-oxo-, ethyl ester (4CI);3-Oxodecanoic acid ethyl ester;Ethyl 3-oxodecanoate;Ethyl octanoylacetate; |
| EINECS: | 236-157-9 |
| Density: | 0.943 g/cm3 |
| Boiling Point: | 258.8 ºC at 760 mmHg |
| Flash Point: | 104.6 ºC |
| Appearance: | colorless liquid |
| PSA: | 43.37000 |
| LogP: | 2.86920 |
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Specification
The IUPAC name of Ethyl 3-oxodecanoate is Ethyl 3-oxodecanoate. With the CAS registry number 13195-66-9, it is also named as Decanoic acid, 3-oxo-,ethyl ester. The product is colorless liquid, its molecular formula is C12H22O3, and molecular weight is 214.3.
The other characteristics of this product can be summarized as: (1)EINECS: 236-157-9; (2)ACD/LogP: 3.90; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.9; (5)ACD/LogD (pH 7.4): 3.9; (6)ACD/BCF (pH 5.5): 545.99; (7)ACD/BCF (pH 7.4): 545.72; (8)ACD/KOC (pH 5.5): 3168.67; (9)ACD/KOC (pH 7.4): 3167.14; (10)H bond acceptors: 3; (11)H bond donors: 0; (12)Freely Rotating Bonds: 10; (13)Polar Surface Area: 43.37 Å2; (14)Index of Refraction: 1.436; (15)Molar Refractivity: 59.44 cm3; (16)Molar Volume: 227.2 cm3; (17)Polarizability: 23.56×10-24cm3; (18)Surface Tension: 31.7 dyne/cm; (19)Density: 0.943 g/cm3; (20)Flash Point: 104.6 °C; (21)Enthalpy of Vaporization: 49.65 kJ/mol; (22)Boiling Point: 258.8 °C at 760 mmHg; (23)Vapour Pressure: 0.0134 mmHg at 25 °C.
Uses of Ethyl 3-oxodecanoate: it can react with Ethane-1,2-diol to get Ethyl 3,3-(ethylenedioxy)decanoate.
This reaction needs p-Toluenesulfonic acid and Toluene to heating. The reaction time is 5 hours. The yield is 82 %.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(CCCCCCC)CC(=O)OCC
(2)InChI:InChI=1/C12H22O3/c1-3-5-6-7-8-9-11(13)10-12(14)15-4-2/h3-10H2,1-2H3
(3)InChIKey:YZKPCVHTRBTTAX-UHFFFAOYAJ
(4)Std. InChI:InChI=1S/C12H22O3/c1-3-5-6-7-8-9-11(13)10-12(14)15-4-2/h3-10H2,1-2H3
(5)Std. InChIKey:YZKPCVHTRBTTAX-UHFFFAOYSA-N