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Cas Database

Name	Octan-2-yl 2-cyanoacetate	EINECS	N/A
CAS No.	52688-08-1	Density	0.951 g/cm³
PSA	50.09000	LogP	2.80218
Solubility	N/A	Melting Point	N/A
Formula	C₁₁H₁₉NO₂	Boiling Point	241.4 °C at 760 mmHg
Molecular Weight	197.277	Flash Point	105.4 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Aceticacid, cyano-, 1-methylheptyl ester (9CI);1-Methylheptyl cyanoacetate;	Article Data	2

Octan-2-yl 2-cyanoacetate 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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