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45115-34-2

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Basic Information
CAS No.: 45115-34-2
Name: VINYL NEODECANOATE
Molecular Structure:
Molecular Structure of 45115-34-2 (VINYL NEODECANOATE)
Formula: C12H22O2
Molecular Weight: 198.3
Synonyms: Octanoic acid, 2,2-dimethyl-, ethenyl ester;Vinyl neodecanate;
Density: 0.88 g/cm3
Boiling Point: 241.6 °C at 760 mmHg
Flash Point: 81.5 °C
Safety: 23-24/25
PSA: 26.30000
LogP: 3.66970
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Specification

The Octanoic acid, 2,2-dimethyl-, ethenyl ester is an organic compound with the formula C12H22O2. The IUPAC name of this chemical is ethenyl 2,2-dimethyloctanoate. With the CAS registry number 45115-34-2, it is also named as Vinyl neodecanate. In addition, the molecular weight is 198.3.

The other characteristics of Octanoic acid, 2,2-dimethyl-, ethenyl ester can be summarized as: (1)ACD/LogP: 4.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.61; (4)ACD/LogD (pH 7.4): 4.61; (5)ACD/BCF (pH 5.5): 1894.08; (6)ACD/BCF (pH 7.4): 1894.08; (7)ACD/KOC (pH 5.5): 7718.96; (8)ACD/KOC (pH 7.4): 7718.96; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.437; (14)Molar Refractivity: 59.1 cm3; (15)Molar Volume: 225.2 cm3; (16)Surface Tension: 28 dyne/cm; (17)Enthalpy of Vaporization: 47.86 kJ/mol; (18)Vapour Pressure: 0.0355 mmHg at 25°C; (19)Rotatable Bond Count: 8; (20)Exact Mass: 198.16198; (21)MonoIsotopic Mass: 198.16198; (22)Topological Polar Surface Area: 26.3; (23)Heavy Atom Count: 14; (24)Complexity: 183.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(O\C=C)C(CCCCCC)(C)C
2. InChI:InChI=1/C12H22O2/c1-5-7-8-9-10-12(3,4)11(13)14-6-2/h6H,2,5,7-10H2,1,3-4H3 
3. InChIKey:ZHXNRJQVYHYIMK-UHFFFAOYAR
4. Std. InChI:InChI=1S/C12H22O2/c1-5-7-8-9-10-12(3,4)11(13)14-6-2/h6H,2,5,7-10H2,1,3-4H3
5. Std. InChIKey:ZHXNRJQVYHYIMK-UHFFFAOYSA-N