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22915-49-7

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Basic Information
CAS No.: 22915-49-7
Name: Methyl 11-cyanoundecanoate
Article Data: 12
Molecular Structure:
Molecular Structure of 22915-49-7 (Methyl 11-cyanoundecanoate)
Formula: C13H23NO2
Molecular Weight: 225.331
Synonyms: Methyl 11-cyanoundecanoate;22915-49-7;Undecanoic acid,11-cyano-, methyl ester;Methyl=11-cyanoundecanoate;SCHEMBL5978990;DTXSID40450500;Undecanoic acid,11-cyano-,methyl ester;SY296015;FT-0607214
Density: 0.939 g/cm3
Boiling Point: 328.482 °C at 760 mmHg
Flash Point: 154.672 °C
PSA: 50.09000
LogP: 3.58398
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Specification

The Undecanoic acid,11-cyano-, methyl ester, with the CAS registry number of 22915-49-7, is also known as MCU. Its molecular formula is C13H23NO2 and molecular weight is 225.33. What's more, its systematic name is Methyl 11-cyanoundecanoate.

Physical properties about the Undecanoic acid,11-cyano-, methyl ester are: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 166; (6)ACD/BCF (pH 7.4): 166; (7)ACD/KOC (pH 5.5): 1354; (8)ACD/KOC (pH 7.4): 1354; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 63.965 cm3; (15)Molar Volume: 239.988 cm3; (16)Surface Tension: 34.679 dyne/cm; (17)Density: 0.939 g/cm3; (18)Flash Point: 154.672 °C; (19)Enthalpy of Vaporization: 57.088 kJ/mol; (20)Boiling Point: 328.482 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CCCCCCCCCCCC(=O)OC
(2) InChI: InChI=1/C13H23NO2/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h2-11H2,1H3
(3) InChIKey: GKXUVTQXTRUSGH-UHFFFAOYAA