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102175-98-4

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Basic Information
CAS No.: 102175-98-4
Name: 4-Methyl-5-thiazolylethanyl octanoate
Molecular Structure:
Molecular Structure of 102175-98-4 (4-Methyl-5-thiazolylethanyl octanoate)
Formula: C14H23NO2S
Molecular Weight: 325.516
Synonyms: Lauricacid, 2-(4-methyl-5-thiazolyl)ethyl ester (6CI);
Density: 1.035g/cm3
Boiling Point: 349.5 °C at 760 mmHg
Flash Point: 165.2 °C
PSA: 67.43000
LogP: 3.89770
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Specification

The 4-Methyl-5-thiazolylethanyl octanoate, with cas registry number 102175-98-4, has the systematic name of octanoic acid, 1-(4-methyl-5-thiazolyl)ethyl ester. And it is also called 1-(4-Methyl-1,3-thiazol-5-yl)ethyl octanoate. What's more, its refractive index is 1.486-1.496.

Physical properties about this chemical are: (1)ACD/LogP: 4.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.15; (4)ACD/LogD (pH 7.4): 4.15; (5)ACD/BCF (pH 5.5): 832.66; (6)ACD/BCF (pH 7.4): 833.96; (7)ACD/KOC (pH 5.5): 4284.27; (8)ACD/KOC (pH 7.4): 4290.95; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 67.43 Å2; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 75.94 cm3; (15)Molar Volume: 257.5 cm3; (16)Polarizability: 30.1×10-24cm3; (17)Surface Tension: 38.2 dyne/cm; (18)Enthalpy of Vaporization: 59.4 kJ/mol; (19)Vapour Pressure: 4.69E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CCCCCCCC(=O)OC(C)c1c(ncs1)C
(2)InChI: InChI=1/C14H23NO2S/c1-4-5-6-7-8-9-13(16)17-12(3)14-11(2)15-10-18-14/h10,12H,4-9H2,1-3H3
(3)InChIKey: KKMBNMTWYQJQAC-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C14H23NO2S/c1-4-5-6-7-8-9-13(16)17-12(3)14-11(2)15-10-18-14/h10,12H,4-9H2,1-3H3
(5)Std. InChIKey: KKMBNMTWYQJQAC-UHFFFAOYSA-N