| Identification | |
| Name: | Octanoic acid,8-bromo-, ethyl ester |
| Synonyms: | Caprylicacid, h-bromo-, ethyl ester (4CI);8-Bromocaprylic acid ethyl ester;8-caprylic acid ethyl ester;NSC 100182;Ethyl w-bromooctanoate;Ethyl omega-bromooctanoate;; |
| CAS: | 29823-21-0 |
| Molecular Formula: | C10H19 BrO2 |
| Molecular Weight: | 251.16 |
| InChI: | InChI=1/C10H19BrO2/c1-2-13-10(12)8-6-4-3-5-7-9-11/h2-9H2,1H3 |
| Molecular Structure: |  |
| Properties | |
| Density: | 1.194 g/cm3 |
| Refractive index: | 1.462 |
| Specification: |
The Ethyl 8-bromooctanoate with cas registry number of 29823-21-0, is also named Caprylicacid, h-bromo-, ethyl ester (4CI) ; 8-Bromocaprylic acid ethyl ester . Physical properties of Ethyl 8-bromooctanoate :(1)ACD/LogP: 3.76; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.462; (8)Molar Refractivity: 57.88 cm3; (9)Molar Volume: 210.2 cm3; (10)Polarizability: 22.94×10-24cm3; (11)Surface Tension: 33.7 dyne/cm; (12)Enthalpy of Vaporization: 50.51 kJ/mol; (13)Vapour Pressure: 0.00831 mmHg at 25°C . You can still convert the following datas into molecular structure: (1)SMILES:BrCCCCCCCC(=O)OCC; (2)InChI:InChI=1/C10H19BrO2/c1-2-13-10(12)8-6-4-3-5-7-9-11/h2-9H2,1H3; (3)InChIKey:UBTQVPMVWAEGAC-UHFFFAOYAI; (4)Std. InChI:InChI=1S/C10H19BrO2/c1-2-13-10(12)8-6-4-3-5-7-9-11/h2-9H2,1H3; (5)Std. InChIKey:UBTQVPMVWAEGAC-UHFFFAOYSA-N. |
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