| Identification | |
| Name: | Hexanoic acid,2-cyano-2-ethyl-3-methyl-, ethyl ester |
| Synonyms: | 2-Cyano-2-ethyl-3-methylhexanoic acid ethyl ester; |
| CAS: | 100453-11-0 |
| Molecular Formula: | C12H21NO2 |
| Molecular Weight: | 211.3 |
| InChI: | InChI=1/C12H21NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h10H,5-8H2,1-4H3 |
| Molecular Structure: |  |
| Properties | |
| Density: | 0.943 |
| Refractive index: | 1.442 |
| Specification: |
The Ethyl 1-methylbutyl cyanoacetate with the cas number 100453-11-0 is also called Hexanoic acid,2-cyano-2-ethyl-3-methyl-, ethyl ester. The systematic name is ethyl 2-cyano-2-ethyl-3-methyl-hexanoate. Its molecular formula is C12H21NO2. This chemical is a kind of organics. It should be stored in dry and cool environment. The properties of the chemical are: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.196; (4)ACD/LogD (pH 7.4): 3.196; (5)ACD/BCF (pH 5.5): 158.013; (6)ACD/BCF (pH 7.4): 158.013; (7)ACD/KOC (pH 5.5): 1304.468; (8)ACD/KOC (pH 7.4): 1304.468; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.442; (14)Molar Refractivity: 59.256 cm3; (15)Molar Volume: 223.907 cm3; (16)Polarizability: 23.491×10-24cm3; (17)Surface Tension: 32.613 dyne/cm; (18)Enthalpy of Vaporization: 47.771 kJ/mol; (19)Vapour Pressure: 0.037 mmHg at 25°C. You can still convert the following datas into molecular structure: |
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