Name: ocrilate
SKU: 6701-17-3

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Basic Information

Molecular Structure:
CAS No.:	6701-17-3
Name:	ocrilate

Formula:	C₁₂H₁₉NO₂
Molecular Weight:	209.28
Synonyms:	Acrylicacid, 2-cyano-, octyl ester (7CI,8CI);2-Cyanoacrylic acid, octyl ester;Capryla-cyanoacrylate;Nexaband;Nexaderm;Ocrilate;Ocrylate;Octyl 2-cyanoacrylate;Octyl cyanoacrylate;Octyl a-cyanoacrylate;n-Octyl2-cyanoacrylate;n-Octyl cyanoacrylate;n-Octyl a-cyanoacrylate;Octyl 2-cyanoprop-2-enoate;2-Cyano-2-propenoic acid octyl ester;
EINECS:	229-748-8
Density:	0.958 g/cm³
Boiling Point:	303.2 °C at 760 mmHg
Flash Point:	140.4 °C
PSA:	52.16000
LogP:	1.92648

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Specification

The 2-Propenoic acid,2-cyano-, octyl ester, with the CAS registry number 6701-17-3, is also known as Octyl 2-cyanoacrylate. Its EINECS number is229-748-8. This chemical's molecular formula is C₁₂H₁₉NO₂ and molecular weight is 209.28. What's more, its systematic name is Octyl 2-cyanoprop-2-enoate. Its classification codes are Surgical Fixation Devices; Surgical aid [tissue adhesive]; Tissue Adhesives.

Physical properties of 2-Propenoic acid,2-cyano-, octyl ester are: (1)ACD/LogP: 3.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 3.41; (5)ACD/BCF (pH 5.5): 231.71; (6)ACD/BCF (pH 7.4): 231.71; (7)ACD/KOC (pH 5.5): 1715.65; (8)ACD/KOC (pH 7.4): 1715.65; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 50.09 Å²; (13)Index of Refraction: 1.451; (14)Molar Refractivity: 58.89 cm³; (15)Molar Volume: 218.3 cm³; (16)Polarizability: 23.34×10^-24cm³; (17)Surface Tension: 34.1 dyne/cm; (18)Density: 0.958 g/cm³; (19)Flash Point: 140.4 °C; (20)Enthalpy of Vaporization: 54.35 kJ/mol; (21)Boiling Point: 303.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000945 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCOC(=O)C(=C)C#N
(2)InChI: InChI=1S/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3
(3)InChIKey: RPQUGMLCZLGZTG-UHFFFAOYSA-N