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| CAS No.: | 52688-08-1 |
|---|---|
| Name: | Cyanoacetic acid 1-methylheptyl ester |
| Molecular Structure: | |
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| Formula: | C11H19NO2 |
| Molecular Weight: | 197.277 |
| Synonyms: | Aceticacid, cyano-, 1-methylheptyl ester (9CI);1-Methylheptyl cyanoacetate; |
| Density: | 0.951 g/cm3 |
| Boiling Point: | 241.4 °C at 760 mmHg |
| Flash Point: | 105.4 °C |
| PSA: | 50.09000 |
| LogP: | 2.80218 |
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Specification
The Octan-2-yl 2-cyanoacetate with its cas register number is 52688-08-1. It also can be called as Cyanoacetic acid 1-methylheptyl ester and the IUPAC Name about this chemical is octan-2-yl 2-cyanoacetate.
Physical properties about Octan-2-yl 2-cyanoacetate are: (1)ACD/LogP: 3.07; (2)ACD/LogD (pH 5.5): 0.84; (3)ACD/LogD (pH 7.4): 0.57; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 6.54; (7)ACD/KOC (pH 7.4): 3.54; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 50.09Å2; (11)Index of Refraction: 1.44; (12)Molar Refractivity: 54.65 cm3; (13)Molar Volume: 207.3 cm3; (14)Polarizability: 21.66x10-24cm3; (15)Surface Tension: 33.8 dyne/cm; (16)Enthalpy of Vaporization: 47.83 kJ/mol; (17)Vapour Pressure: 0.0361 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCC(C)OC(=O)CC#N
(2)InChI: InChI=1S/C11H19NO2/c1-3-4-5-6-7-10(2)14-11(13)8-9-12/h10H,3-8H2,1-2H3
(3)InChIKey: UHQCFCZBVFECRZ-UHFFFAOYSA-N
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